There are 4 repositories under interatomic-potentials topic.
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
FLAME: a library for atomistic modeling environments
PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamic workflows.
Provide easy-to-use CESMIX-aligned case studies. Integrate the latest developments of the Julia atomistic ecosystem and state-of-the-art tools.
Fitting interatomic potential for molecular dynamics
A Python package for developing machine learning interatomic potentials, based on JAX.
Automatic Differentiation of Interatomic Potentials with Phonons in Julia: ADIP².jl
A python package for fast building amorphous solids and liquid mixtures from https://materialsproject.org computed structures and machine learning interatomic potentials
Webpage for RANN interatomic potential
Instructions and scripts for adaptive sampling for gas-surface dynamics
Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
Сollection of ab initio calculated molecular potential energy surfaces
A parallel molecular dynamics simulation algorithm for studying the thermal stability of nanoalloys.
Molecular dynamics simulations to find the lattice parameters of diamond and 3C-SiC lattices at the equilibrium with different interatomic potentials available in LAMMPS
GAP-AL tutorial for the Psi-k ML-IP 2021 tutorial workshop.
An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.