interatomic-potentials
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NequIP is a code for building E(3)-equivariant interatomic potentials
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Nov 5, 2025 - Python
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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Oct 31, 2025
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
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Sep 7, 2025 - Python
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
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Feb 11, 2025 - Python
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
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Feb 11, 2025 - Python
SO3krates and Universal Pairwise Force Field for Molecular Simulation
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Oct 24, 2025 - Python
Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.
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Oct 16, 2025 - Python
python library for atomistic machine learning
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Oct 30, 2025 - Python
A Python library and command line interface for automated free energy calculations
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Oct 13, 2025 - Python
Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metricshttps://arxiv.org/abs/2509.20630
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Oct 20, 2025 - Jupyter Notebook
UF3: a python library for generating ultra-fast interatomic potentials
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Jun 12, 2025 - Python
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
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Oct 14, 2025 - Python
A flexible and performant framework for training machine learning potentials.
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Nov 3, 2025 - Python
FLAME: a library for atomistic modeling environments
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Feb 21, 2025 - Fortran
PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamics workflows.
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Nov 21, 2024 - Julia
Generator of polynomial machine learning potentials
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Nov 3, 2025 - C++
JAX implementation of the NequIP neural network interatomic potential
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Jul 23, 2025 - Python
Fitting interatomic potential for molecular dynamics
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Sep 3, 2021 - Python
Cartesian Atomic Moment Potentials -- CAMP
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Jun 18, 2025 - Python
A user package of LAMMPS software enabling simulations using linearized machine learning potentials
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Aug 16, 2025 - C++
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