interatomic-potentials

There are 32 repositories under interatomic-potentials topic.

  • nequip

    mir-group/nequip

    NequIP is a code for building E(3)-equivariant interatomic potentials

    Language:Python78921107174

  • JuDFTteam/best-of-atomistic-machine-learning

    🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

    5511228948

  • mir-group/allegro

    Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

    Language:Python431214868

  • atomicarchitects/equiformer_v2

    [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

    Language:Python29062439

  • atomicarchitects/equiformer

    [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

    Language:Python25362148

  • basf/mlipx

    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.

    Language:Python954147

  • lanl/hippynn

    python library for atomistic machine learning

    Language:Python8783132
  • calphy

    ICAMS/calphy

    A Python library and command line interface for automated free energy calculations

    Language:Python8238424

  • uf3/uf3

    UF3: a python library for generating ultra-fast interatomic potentials

    Language:Python6874727

  • atomind-ai/mlip-arena

    Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=ysKfIavYQE

    Language:Jupyter Notebook640175

  • openkim/kliff

    KIM-based Learning-Integrated Fitting Framework for interatomic potentials.

    Language:Python3854621
  • apax

    apax-hub/apax

    A flexible and performant framework for training machine learning potentials.

    Language:Python3031534

  • flame-code/FLAME

    FLAME: a library for atomistic modeling environments

    Language:Fortran26605

  • cesmix-mit/PotentialLearning.jl

    PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamics workflows.

    Language:Julia2072310

  • sekocha/pypolymlp

    Generator of polynomial machine learning potentials

    Language:C++12214

  • chejunwei2/ParamGULP

    Fitting interatomic potential for molecular dynamics

    Language:Python11120

  • sekocha/lammps-polymlp-package

    A user package of LAMMPS software enabling simulations using linearized machine learning potentials

    Language:C++8134

  • cesmix-mit/AtomisticComposableWorkflows

    Provide easy-to-use CESMIX-aligned case studies. Integrate the latest developments of the Julia atomistic ecosystem and state-of-the-art tools.

    Language:JetBrains MPS7490

  • hghcomphys/pantea

    A Python library for developing machine learning interatomic potentials, based on JAX.

    Language:Python61602

  • sungkwang/MEAM-BO

    Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS

    Language:C++5100

  • chiang-yuan/muse

    A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials

    Language:Python4120

  • JuliaMatSci/ADIP2.jl

    Automatic Differentiation of Interatomic Potentials with Phonons in Julia: ADIP².jl

    Language:Julia4100

  • ranndip/project_page

    Webpage for RANN interatomic potential

    3102

  • joabron/parallel-nanoalloys

    A parallel molecular dynamics simulation algorithm for studying the thermal stability of nanoalloys.

    Language:Python2100

  • wgst/ml-gas-surface

    Instructions and scripts for adaptive sampling for gas-surface dynamics

    Language:Jupyter Notebook2101

  • boyarchenkov/idgpu

    Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)

    Language:C#1100

  • nvpopov/molecular_pes

    Сollection of ab initio calculated molecular potential energy surfaces

    Language:Python1100

  • polyu-kyfung/lammps-lattice-constants-of-diamond-to-3C-SiC

    Molecular dynamics simulations to find the lattice parameters of diamond and 3C-SiC lattices at the equilibrium with different interatomic potentials available in LAMMPS

    Language:Shell1100

  • pythonpanda2/psik-workshop-AL-GAP

    GAP-AL tutorial for the Psi-k ML-IP 2021 tutorial workshop.

    Language:Jupyter Notebook0101

  • wgst/wgst.github.io

    Language:SCSS0100

  • fenggo/ReaxFF-nn

    Impliment of the ReaxFF-nn mathine learning potential in the GULP package

    Language:Python20

  • stefanbringuier/QuickFitSNAP

    An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.

    Language:Python10