All models
120 machine-learning interatomic potentials. Click a column header to sort. Use the search to filter by name, author, tag, or category.
| CompareTick rows to add models to the comparison view | Status | Charges | Spins | Elements covered | |||||
|---|---|---|---|---|---|---|---|---|---|
| UBio-MolFM Huang, Jiang, Liu, Wang, Zhao, Wang, Lu, Huang, Cheng, Du, Zhang (UBio Team, IQuest Research) | Transformer | — | experimental | verified | no | no | biological organic chemistry (CHNOPS + halogens) plus biologically important ions and metals | ||
| TransIP Elhag, Raja, Morehead, Blau, Zhao, Tyrchan, Nittinger, Morris, Bronstein (Oxford / LBNL / AstraZeneca / AITHYRA) | Transformer | MIT | active | verified | yes | yes | elements present in OMol25 (organic + electrolyte + metal-complex chemistry) | ||
| TECE Zemin Xu, Wenbo Xie, P. Hu | Equivariant | MIT | active | partially verified | — | — | all elements covered by OMat24 / sAlex / MPtrj (~89 elements) | ||
| TACE Xu et al. | Equivariant | MIT | active | verified | yes | yes | all elements covered by OMat24 / MPtrj (~89 elements) | ||
| T-PaiNN Pelletier, Bhat, Rivera, Wilson, Muhich (Arizona State University) | Equivariant | — | experimental | verified | no | no | dataset-dependent (QM9 / liquid water) | ||
| STEP Gao et al. | Equivariant | — | experimental | partially verified | no | yes | backbone-dependent (demonstrated on Cr, I in monolayer CrI3) | ||
| SevenNet-Omni Seoul Nat. Univ. (MDIL-SNU) | Equivariant | MIT | active | partially verified | no | no | all elements covered by combined open MLIP datasets (~89 elements) | ||
| SevenNet-Nano Seoul Nat. Univ. (MDIL-SNU) | Equivariant | MIT | active | partially verified | no | no | all elements covered by SevenNet-Omni | ||
| qNEP Fan, Tang, Berger, Fransson, Xu, Erhart et al. (GPUMD) | Descriptor | GPL-3.0 | active | verified | yes | no | dataset-dependent (NEP descriptor framework) | ||
| PFP v8 Preferred Networks / Matlantis | Transformer | proprietary | active | verified | no | no | all elements up to Z=96 (PBE backbone) / 70 elements (r2SCAN) | ||
| PET-UAFD Kellner, Hansen, Bligaard, Jacobsen, Ceriotti (EPFL lab-cosmo / DTU) | Transformer | — | active | verified | no | no | simple materials and molecules (coverage not enumerated) | ||
| PET-OAM-XL Bigi, Pegolo, Mazitov, Ceriotti (EPFL / lab-cosmo) | Transformer | BSD-3-Clause | active | verified | no | no | all elements covered by OMat24 / MPtrj (~89 elements) | ||
| PET-MAD-1.5 Mazitov, Bigi, Kellner, Pegolo, Tisi, Pozdnyakov, Loche, Kazeev, Fraux, Ceriotti et al. (EPFL / lab-cosmo) | Transformer | BSD-3-Clause | active | verified | no | no | 102 elements | ||
| ORION Chen et al. (NEP framework) | Descriptor | GPL-3.0 | active | verified | no | no | C, H, O, N, S, P | ||
| OrbMol-v2 Orbital Materials | Transformer | Apache-2.0 | active | partially verified | yes | yes | elements present in OMol25 / OPoly26 (organic, electrolyte, metal-complex, polymer chemistry) | ||
| OmniMol Elsharkawy, Mikuni, Bhimji, Nachman (LBNL / NERSC) | Transformer | — | experimental | verified | no | no | — | ||
| OMNI-P2x Martyka, Tong, Jankowska, Dral (Xiamen University) | Descriptor | MIT | active | verified | no | no | H, C, N, O, F, S, Cl | ||
| NEP-CG Fan, W. Zhang, Z. Zhang, Xu, Shao, Dong (Bohai University) | Descriptor | — | active | verified | no | no | — | ||
| NEMP Zhang & Guo (University of New Mexico) | Equivariant | — | active | verified | no | no | — | ||
| MLANet Bi, Zhao, Sun, Hu, Lu, Cheng (Shanghai University) | Equivariant | — | experimental | verified | yes | no | — | ||
| Metal53-MLP X.Y. Li, J. Li, Y.N. Wang et al. | Descriptor | — | active | verified | no | no | 53 metallic elements | ||
| MD-ET Eissler, Korjakow, Ganscha, Unke, Müller, Gugler (BIFOLD / TU Berlin / Google DeepMind) | Transformer | — | experimental | verified | no | no | dataset-dependent (QCML molecular coverage) | ||
| MatterSim-MT Yang, Liu, Hu, Zhou, Shi, C. Liu, Tan, Li, Wang, Zhu, Chen, Thiemann, Zeni, Horton, Pinsler, Fowler, Zügner, Xie, Sun, Chen, Kong, Bai, Gunceler, Noé, Hao, Lu et al. (Microsoft Research) | Equivariant | MIT | active | verified | yes | yes | all elements up to Z=89 | ||
| MatRIS-MoE Zhou et al. (CAS / ICT, HPC-AI-Team) | Invariant | BSD-3-Clause | active | verified | no | no | all elements covered by OMat24 / MPTrj / OMol25 (~89 elements) | ||
| MatRIS Zhou et al. (CAS / UCAS) | Invariant | BSD-3-Clause | active | verified | no | yes | all elements covered by OMat24 / MPTrj (~89 elements) | ||
| MACE-POLAR-1 ACEsuit (Kovacs, Batatia, Csanyi et al.) | Equivariant | MIT | active | verified | yes | yes | elements present in OMol25 (molecular chemistry / non-covalent interactions) | ||
| MACE-Osaka26 Kuroda, Ishihara, Shiota, Mizukami (Osaka Univ. / QIQB) | Equivariant | MIT | active | verified | no | no | 97 elements (incl. minor actinides) | ||
| MACE-MH-1 Batatia, Lin, Hart, Kasoar, Elena, Norwood, Wolf, Csányi (Cambridge / ACEsuit) | Equivariant | MIT | active | verified | no | no | all elements up to Z=89 (OMAT-24 / MPTraj coverage) | ||
| MACE-Magnetic Ho, van der Oord, Darby, Csányi, Ortner et al. (Cambridge / UBC / ACEsuit) | Equivariant | — | experimental | verified | no | yes | — | ||
| LOREM Rumiantsev, Langer, Sodjargal, Ceriotti, Loche (EPFL lab-cosmo) | Equivariant | BSD-3-Clause | active | verified | yes | no | — | ||
| LiTEN-FF Zhejiang Univ. (Hou lab) / Su et al. | Equivariant | MIT | active | verified | no | no | SPICE / nablaDFT organic and biomolecular chemistry | ||
| HydraGNN-GFM Lupo Pasini, Choi et al. (ORNL / NERSC) | Equivariant | BSD-3-Clause | active | verified | no | no | 85+ elements aggregated across 16 first-principles datasets | ||
| Hi-MLIP Yin, Ouyang, Fan, Lin, Hu, Lv, Cao, Xiao, Chen, Ren (ByteDance Seed / Tsinghua / Peking University) | Equivariant | — | experimental | verified | no | no | — | ||
| GRACE-OFF Picha, Karwounopoulos, Erhard, Boresch, Heid (TU Wien / U. Vienna) | Equivariant | MIT | active | verified | no | no | SPICE v2.0 organic chemistry coverage (H, C, N, O, F, P, S, Cl, Br, I, plus common ions) | ||
| Geodite Reschützegger, Aykent, Perin, Nunes, Cipcigan, Ferreira, Steiner et al. (IBM Research / U. São Paulo / Politecnico Milano) | Equivariant | MIT | active | verified | no | no | all elements covered by MPtrj (~89 elements) | ||
| FeNNix-Bio1 Plé, Adjoua, Benali, Posenitskiy, Villot, Lagardère, Piquemal (Sorbonne Université / Qubit Pharmaceuticals) | Equivariant | LGPL-3.0 | active | verified | yes | no | biomolecular elements (H, C, N, O, F, P, S, Cl, Br, I) plus Li, Na, K, Mg, Zn | ||
| eSEN-MoE Brunken, Cormier, Walewski, Peltre, Chomet et al. (InstaDeep) | Equivariant | Apache-2.0 | active | verified | no | no | dataset-dependent (SPICE2/OMol25 molecular coverage) | ||
| Equiformer V3 Liao et al. (MIT Atomic Architects) | Transformer | MIT | active | verified | no | no | all elements covered by MPtrj / OMat24 (~89 elements) | ||
| EquiFiLM Stanford / SLAC / USC (Sahel-Schackis, Linker et al.) | Equivariant | — | experimental | partially verified | yes | — | backbone-dependent (demonstrated on H, O in charged liquid water) | ||
| EquiEwald Zhang et al. (Shanghai AI Lab / CUHK) | Equivariant | — | experimental | verified | no | no | — | ||
| DPA4 T. Li, W. Li, Peng, Xue, L. Zhang, D. Zhang, H. Wang (Peking Univ. / Tsinghua / AI for Science Institute / DP Technology / IAPCM) | Equivariant | LGPL-3.0 | active | verified | no | no | all elements covered by MPtrj (~89 elements) | ||
| DenSNet Lewis-Atwell, Saiz Pardo, Rieu, Loche, Bocus, Cersonsky, Ceriotti et al. | Equivariant | — | experimental | verified | no | no | — | ||
| CSP-MACE-Å Midgley, Lin, Moore, Della Pia, Antorán, Nilsson Lill, Eriksson, Faber, Tornberg, Broo, Csányi (AstraZeneca / Ångström AI / MPI Polymer Research / Cambridge) | Equivariant | — | experimental | verified | yes | yes | elements present in OMol25 (organic / pharmaceutical chemistry) | ||
| AlphaNet Yin, Zhang, Yang et al. | Equivariant | MIT | active | verified | no | no | all elements covered by OMat24 / MPtrj (~89 elements) | ||
| AllScAIP Qu, Wood, Krishnapriyan, Ulissi (FAIR / Meta, UC Berkeley, LBNL) | Transformer | MIT | active | verified | yes | yes | all elements covered by OMol25 / OMat24 (~89 elements) | ||
| Allegro-MoE Nascimento, Descoteaux, Zichi, Tan, Witt, Molinari, Mantha, Kitchaev, Kornbluth, Gadelrab, Tuffile, Kozinsky (Harvard / Bosch) | Equivariant | — | experimental | verified | no | no | — | ||
| ACNN Li, Feng, Luo, Jiang, Zheng, Song, Lv, Butler, Liu, Xie, Xie, Ma (Jilin University / CALYPSO) | Descriptor | — | active | verified | no | no | dataset-dependent (validated on Mg-Ca-H and Be-P-N-O) | ||
| AceFF Farr, Doerr, Mirarchi, Sabanés Zariquiey & De Fabritiis (Acellera Labs / UPF Barcelona) | Equivariant | Apache-2.0 | active | verified | yes | no | H, B, C, N, O, F, Si, P, S, Cl, Br, I | ||
| UMA Meta FAIR | Transformer | proprietary | active | verified | yes | yes | elements present in OC20 / ODAC23 / OMat24 / OMC25 / OMol25 (~89 elements) | ||
| ReaxNet Gao, Yam, Mao, Chen, Chen, Hu (Univ. of Hong Kong / Hong Kong Quantum AI Lab / MattVerse) | Equivariant | GPL-3.0 | active | verified | yes | no | all elements up to Pu (Z=94) | ||
| PET-MAD EPFL (Ceriotti lab) | Transformer | BSD-3-Clause | active | verified | no | no | 85 elements | ||
| OrbMol Orbital Materials | Transformer | Apache-2.0 | active | partially verified | yes | yes | elements present in OMol25 (organic + electrolyte + metal-complex chemistry) | ||
| Orb-v3 Orbital Materials | Transformer | Apache-2.0 | active | verified | no | no | all elements covered by MPTrj / Alexandria (~89 elements) | ||
| OMNI-P1 Chen & Dral (Xiamen University) | Descriptor | MIT | active | verified | no | no | H, C, N, O | ||
| Nequix Koker & Smidt (MIT Atomic Architects) | Equivariant | MIT | active | verified | no | no | all elements covered by MPTrj / OMat24 (~89 elements) | ||
| NEP89 Chalmers (Fan group) / Liang et al. | Descriptor | GPL-3.0 | active | verified | no | no | 89 elements | ||
| MPNICE Weber et al. (Schrödinger Inc. / Columbia University) | Invariant | proprietary | active | verified | yes | no | all elements up to Z=94 (89-element pretrained set) | ||
| MGNN Chang, Zhu (Wuhan University of Technology) | Invariant | — | maintained | verified | no | no | molecular CHNOFS plus 25-element high-entropy alloys | ||
| MACE4IR Bhatia, Krejci, Botti, Rinke, Marques (Aalto / Friedrich Schiller University Jena / Ruhr University Bochum) | Equivariant | — | active | verified | no | no | ~80 elements (QCML coverage) | ||
| HIENet Yan, Bohde et al. (Texas A&M, divelab/AIRS) | Equivariant | GPL-3.0 | active | verified | no | no | all elements covered by MPTrj (~89 elements) | ||
| eSEN Meta FAIR | Equivariant | MIT | active | verified | no | no | all elements covered by OMat24 / MPTrj (~89 elements) | ||
| EMFF-2025 Wen, Han, Li, Chang, Chu, Chen (Beijing Institute of Technology) | Descriptor | — | active | verified | no | no | C, H, N, O | ||
| E2Former Li, Huang, Ding, Wang, Wei, Yang, Wang, Liu, Shi, Jin, Zhang, Gerstein, Qin (Microsoft Research / Yale) | Transformer | MIT | active | verified | no | no | dataset-dependent (OC20 / OC22 / SPICE coverage) | ||
| DPA-3 DeepModeling | Descriptor | LGPL-3.0 | active | verified | no | no | — | ||
| AIMNet2 Anstine, Zubatyuk & Isayev (CMU) | Descriptor | MIT | active | verified | yes | no | H, B, C, N, O, F, Si, P, S, Cl, As, Se, Br, I | ||
| SevenNet Seoul Nat. Univ. | Equivariant | MIT | active | verified | no | no | all elements covered by MPTrj (~89 elements) | ||
| Orb-v2 Orbital Materials | Transformer | Apache-2.0 | maintained | verified | no | no | all elements covered by MPTrj / Alexandria (~89 elements) | ||
| MatterSim Microsoft | Equivariant | MIT | active | verified | no | no | all elements up to Z=89 | ||
| MACE-MP-0 Batatia, Benner, Chiang, Elena, Kovács et al. | Equivariant | MIT | active | partially verified | no | no | all elements covered by MPtrj (~89 elements) | ||
| JMP Shoghi et al. (CMU / Meta) | Transformer | CC-BY-NC-4.0 | archived | verified | no | no | elements present in OC20 / OC22 / ANI-1x / Transition-1x (organic + catalytic chemistry) | ||
| GRACE ICAMS | Equivariant | Apache-2.0 | active | verified | no | no | all elements covered by OMat24 / MPTrj (~89 elements) | ||
| GEMS Unke, Stöhr, Ganscha, Unterthiner, Maennel, Kashubin, Ahlin, Gastegger, Sandonas, Berryman, Tkatchenko, Müller | Transformer | proprietary | experimental | verified | yes | yes | — | ||
| Equiformer V2 Meta FAIR / MIT (Liao, Smidt et al.) | Transformer | MIT | maintained | verified | no | no | all elements covered by OC20 / OC22 (~56 elements) | ||
| DPA-2 DeepModeling | Descriptor | LGPL-3.0 | active | verified | no | no | — | ||
| PolyMLP Seko (Kyoto University) | Descriptor | BSD-3-Clause | active | verified | no | no | broad elemental and alloy coverage via the OpenKIM PolyMLP model driver (837 parameterizations) | ||
| PET Pozdnyakov & Ceriotti (EPFL) | Transformer | MIT | maintained | verified | no | no | — | ||
| MACE-OFF Kovács, Moore, Browning, Batatia, Horton et al. | Equivariant | MIT | active | verified | no | no | H, C, N, O, F, P, S, Cl, Br, I | ||
| GNoME Merchant, Batzner, Schoenholz, Aykol, Cheon, Cubuk (Google DeepMind) | Invariant | Apache-2.0 | maintained | verified | no | no | all elements covered by Materials Project | ||
| eSCN Passaro & Zitnick (Meta FAIR) | Transformer | MIT | maintained | verified | no | no | all elements covered by OC20 (~56 elements) | ||
| CHGNet Berkeley (Ceder group) | Invariant | BSD-3-Clause | maintained | verified | yes | yes | all elements covered by MPTrj (~89 elements) | ||
| Allegro Harvard (Kozinsky lab) | Equivariant | MIT | maintained | verified | no | no | dataset-dependent (general molecules and materials) | ||
| ViSNet Wang, Zhao, Cui et al. (Microsoft Research) | Equivariant | MIT | maintained | verified | no | no | dataset-dependent | ||
| SO3krates Frank, Unke, Müller (TU Berlin) | Equivariant | MIT | maintained | verified | no | no | dataset-dependent (organic molecules) | ||
| SCN Zitnick, Das, Goyal et al. (Meta FAIR) | Transformer | MIT | archived | verified | no | no | all elements covered by OC20 (~56 elements) | ||
| PFP Takamoto et al. (Preferred Networks) | Invariant | proprietary | maintained | verified | no | no | 45 elements (Matlantis PFP-1.0) | ||
| MACE Cambridge (Csányi) / UBC (Ortner) — Batatia et al. | Equivariant | MIT | active | partially verified | no | no | dataset-dependent (architecture; ~89-element universal coverage via the MACE-MP foundation variants) | ||
| M3GNet Materials Virtual Lab | Invariant | BSD-3-Clause | archived | verified | no | no | — | ||
| Equiformer Liao & Smidt (MIT Atomic Architects) | Transformer | MIT | archived | verified | no | no | dataset-dependent | ||
| DPA-1 Zhang, Bi et al. (DeepModeling) | Descriptor | LGPL-3.0 | maintained | verified | no | no | dataset-dependent | ||
| SpookyNet Unke, Chmiela, Gastegger, Schütt, Sauceda, Müller | Transformer | MIT | archived | verified | yes | yes | — | ||
| PaiNN Schütt et al. | Equivariant | MIT | active | verified | no | no | dataset-dependent | ||
| NequIP Harvard (Kozinsky) / MIT (Smidt) | Equivariant | MIT | maintained | verified | no | no | dataset-dependent (general molecules and materials) | ||
| NEP Fan, Wang, Ying et al. (Aalto / GPUMD) | Descriptor | GPL-3.0 | active | verified | no | no | dataset-dependent | ||
| GemNet-OC TUM / OC20 | Equivariant | MIT | maintained | verified | no | no | all elements covered by OC20 / OC22 (~56 elements) | ||
| EGNN Satorras, Hoogeboom, Welling (UvA) | Equivariant | MIT | archived | verified | no | no | dataset-dependent | ||
| ALIGNN NIST | Invariant | Unlicense | maintained | verified | no | no | all elements covered by JARVIS-DFT | ||
| AIMNet-NSE Zubatyuk, Smith, Nebgen, Tretiak, Isayev | Descriptor | MIT | archived | verified | yes | yes | — | ||
| SE(3)-Transformer Fuchs et al. | Transformer | MIT | archived | verified | no | no | — | ||
| FLARE Vandermause, Torrisi, Batzner, Sun, Kolpak, Kozinsky (Harvard) | Descriptor | MIT | active | verified | no | no | — | ||
| DimeNet++ Gasteiger et al. | Invariant | Hippocratic-2.1 | archived | verified | no | no | dataset-dependent | ||
| ANI-2x Devereux, Smith, Huddleston, Barros, Zubatyuk, Isayev, Roitberg | Descriptor | MIT | maintained | verified | no | no | H, C, N, O, S, F, Cl | ||
| ANI-1ccx Smith, Nebgen, Zubatyuk, Lubbers, Devereux, Barros, Tretiak, Isayev, Roitberg | Descriptor | MIT | maintained | verified | no | no | H, C, N, O | ||
| PhysNet Unke & Meuwly (Basel) | Invariant | MIT | archived | verified | yes | no | dataset-dependent (organic molecules) | ||
| MEGNet Chen, Ye, Zuo, Zheng, Ong (UCSD / Materials Virtual Lab) | Invariant | BSD-3-Clause | maintained | verified | no | no | all elements covered by Materials Project | ||
| Cormorant Anderson, Hy, Kondor (Chicago) | Equivariant | Custom (research) | archived | verified | no | no | dataset-dependent (organic molecules) | ||
| AIMNet Zubatyuk, Smith, Leszczynski, Isayev | Descriptor | MIT | archived | verified | yes | no | — | ||
| ACE Drautz (ICAMS) | Descriptor | Apache-2.0 | maintained | verified | no | no | — | ||
| Tensor Field Networks Thomas et al. | Equivariant | MIT | archived | verified | no | no | — | ||
| HIP-NN Lubbers, Smith, Barros (LANL) | Invariant | BSD-3-Clause | active | verified | no | no | — | ||
| DeepMD DeepModeling | Descriptor | LGPL-3.0 | active | verified | no | no | — | ||
| CGCNN Xie & Grossman (MIT) | Invariant | MIT | archived | verified | no | no | all elements covered by Materials Project | ||
| ANI-1x Smith, Nebgen, Lubbers, Isayev, Roitberg | Descriptor | MIT | maintained | verified | no | no | H, C, N, O | ||
| sGDML Chmiela, Sauceda, Poltavsky, Müller, Tkatchenko | Descriptor | MIT | maintained | verified | no | no | — | ||
| SchNet Schütt et al. | Invariant | MIT | active | verified | no | no | dataset-dependent | ||
| DTNN Schütt, Arbabzadah, Chmiela, Müller, Tkatchenko | Invariant | MIT | archived | verified | no | no | dataset-dependent (organic molecules) | ||
| ANI-1 Smith, Isayev, Roitberg | Descriptor | MIT | maintained | verified | no | no | H, C, N, O | ||
| MTP Shapeev (Skoltech) | Descriptor | BSD-2-Clause | maintained | verified | no | no | — | ||
| SNAP Thompson, Swiler, Trott, Foiles, Tucker (Sandia) | Descriptor | GPL-2.0 | maintained | verified | no | no | — | ||
| GAP Bartók, Payne, Kondor, Csányi (Cambridge) | Descriptor | GPL-3.0-or-later | maintained | verified | no | no | — | ||
| BPNN Behler & Parrinello | Descriptor | GPL-3.0-or-later | maintained | verified | no | no | — |
Showing 120 of 120 models. Click a model name to open it in the interactive landscape. Tick the checkboxes to compare models side by side.