Tools for machine learnt interatomic potentials
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Apr 27, 2026 - Python
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machine-learning-interatomic-potentials
Here are 11 public repositories matching this topic...
ML Performance and Extrapolation Guide
benchmarking machine-learning validation interatomic-potentials ai-for-science mlips machine-learning-interatomic-potentials
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Jul 8, 2026 - Python
machine learning interatomic potentials aiida plugin
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Apr 24, 2026 - Python
ASE with Rust hot paths — 12× faster neighbor lists, 6× faster VASP IO, 3.5× faster extxyz. Drop-in: pip install ase-fast
molecular-dynamics vasp mace ase interatomic-potentials atomistic-simulation machine-learning-interatomic-potentials extxyz
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Mar 28, 2026 - Python
A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials
materials-science atomistic-simulations ase computational-materials-science machine-learning-interatomic-potentials mlip
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May 22, 2026 - Python
A benchmark and fine-tuning study of MACE foundation models on CsPbI₃ phase stability, using zero-shot inference, phonon analysis, LoRA fine-tuning, and finite-temperature MD.
molecular-dynamics pytorch computational-chemistry computational materials-science mace perovskites phonon-calculations machine-learning-interatomic-potentials
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Jun 30, 2026 - Jupyter Notebook
Production MLIP molecular dynamics on consumer GPUs — a measured MACE + cuEquivariance deployment study on phosphorene (break-even maps, precision error budget, Nsight, RTX 3080 Ti).
hpc molecular-dynamics pytorch gpu-acceleration materials-science mace nsight machine-learning-interatomic-potentials cuequivariance phosphorene
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Jul 6, 2026 - Python
Silicon phonons with a MACE foundation model, benchmarked across four machines — phono3py displacement force sets as the textbook CUDA-graph workload (capture once, replay 111x; x12 single, x28 batched). Sister project to phosbench.
benchmarking pytorch phonons phonopy gpu-acceleration mace silicon machine-learning-interatomic-potentials cuda-graphs phono3py
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Jul 6, 2026 - Python
HH130 Database Process to Graphs
python machine-learning pytorch mtp mlips python-geometric hh130-database half-heusler-thermoelectrics machine-learning-interatomic-potentials moment-tensor-potentials
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May 13, 2025 - Python
Hands-on guides for materials science simulations and the surrounding dev environment.
docker tutorial dft hpc molecular-dynamics density-functional-theory wsl lammps materials-science openmx damask dream3d crystal-plasticity computational-materials-science matlantis machine-learning-interatomic-potentials mlip
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Jun 14, 2026
Machine learning simulations to study the molecular structure and dynamics of sodium-ion battery electrolytes; Sodium-Ion Battery Electrolyte Dataset for MLIP Benchmarking
machine-learning simulation molecular-dynamics computational-chemistry high-performance-computing materials-science batteries solvation-structure electrolytes machine-learning-interatomic-potentials sodium-ion-batteries
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Jul 7, 2026 - Jupyter Notebook
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