mir-group/nequip

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

Language: Python - Size: 3.23 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 710 - Forks: 153

JuDFTteam/best-of-atomistic-machine-learning

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

Size: 5.08 MB - Last synced at: 7 days ago - Pushed at: 13 days ago - Stars: 477 - Forks: 42

mir-group/allegro

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

Language: Python - Size: 208 KB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 387 - Forks: 53

atomicarchitects/equiformer_v2

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

Language: Python - Size: 7.64 MB - Last synced at: about 1 month ago - Pushed at: 3 months ago - Stars: 254 - Forks: 35

atomicarchitects/equiformer

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

Language: Python - Size: 3.95 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 226 - Forks: 43

lanl/hippynn

python library for atomistic machine learning

Language: Python - Size: 13.2 MB - Last synced at: about 3 hours ago - Pushed at: about 4 hours ago - Stars: 76 - Forks: 25

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: Python - Size: 4.06 MB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 76 - Forks: 6

ICAMS/calphy

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

Language: Python - Size: 4.07 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 75 - Forks: 21

uf3/uf3

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

Language: Python - Size: 18.6 MB - Last synced at: 5 days ago - Pushed at: 7 months ago - Stars: 65 - Forks: 25

atomind-ai/mlip-arena

Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics

Language: Python - Size: 32 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 56 - Forks: 2

openkim/kliff

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

Language: Python - Size: 5.78 MB - Last synced at: 21 days ago - Pushed at: 23 days ago - Stars: 35 - Forks: 21

flame-code/FLAME

FLAME: a library for atomistic modeling environments

Language: Fortran - Size: 25.4 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 26 - Forks: 5

cesmix-mit/PotentialLearning.jl

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

Language: Julia - Size: 116 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 21 - Forks: 10

apax-hub/apax

A flexible and performant framework for training machine learning potentials.

Language: Python - Size: 5.15 MB - Last synced at: about 8 hours ago - Pushed at: about 9 hours ago - Stars: 19 - Forks: 3

sekocha/pypolymlp

Generator of polynomial machine learning potentials

Language: C++ - Size: 79 MB - Last synced at: about 16 hours ago - Pushed at: about 17 hours ago - Stars: 13 - Forks: 4

sekocha/lammps-polymlp-package

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

Language: C++ - Size: 722 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 6 - Forks: 4

hghcomphys/pantea

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

Language: Python - Size: 2.31 MB - Last synced at: 5 days ago - Pushed at: 7 months ago - Stars: 6 - Forks: 2

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 MPS - Size: 71.5 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 6 - Forks: 1

chiang-yuan/muse

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

Language: Python - Size: 2.19 MB - Last synced at: 18 days ago - Pushed at: 3 months ago - Stars: 4 - Forks: 0

ranndip/project_page

Webpage for RANN interatomic potential

Size: 1.19 MB - Last synced at: 8 months ago - Pushed at: over 3 years ago - Stars: 3 - Forks: 2

chejunwei2/ParamGULP

Fitting interatomic potential for molecular dynamics

Language: Python - Size: 2.82 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 3 - Forks: 0

JuliaMatSci/ADIP2.jl

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

Language: Julia - Size: 2.56 MB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 3 - Forks: 0

wgst/ml-gas-surface

Instructions and scripts for adaptive sampling for gas-surface dynamics

Language: Jupyter Notebook - Size: 21.8 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 2 - Forks: 1

joabron/parallel-nanoalloys

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

Language: Python - Size: 129 KB - Last synced at: 4 months ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0

nvpopov/molecular_pes

Сollection of ab initio calculated molecular potential energy surfaces

Language: Python - Size: 1.05 MB - Last synced at: about 2 years ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 0

sungkwang/MEAM-BO

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

Language: C++ - Size: 163 KB - Last synced at: about 2 years ago - Pushed at: over 5 years ago - Stars: 1 - Forks: 0

fenggo/ReaxFF-nn

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

Language: Python - Size: 2.02 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

wgst/wgst.github.io

Language: SCSS - Size: 3.47 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

stefanbringuier/QuickFitSNAP

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

Language: Python - Size: 21.5 MB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0

pythonpanda2/psik-workshop-AL-GAP

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

Language: Jupyter Notebook - Size: 19.1 MB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 1

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: Shell - Size: 121 MB - Last synced at: 12 months ago - Pushed at: almost 6 years ago - Stars: 0 - Forks: 0

boyarchenkov/idgpu

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

Language: C# - Size: 266 KB - Last synced at: about 2 years ago - Pushed at: about 10 years ago - Stars: 0 - Forks: 0