interatomic-potentials

There are 4 repositories under interatomic-potentials topic.

nequip
mir-group / nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
machine-learning atomistic-simulations molecular-dynamics computational-chemistry deep-learning interatomic-potentials force-fields pytorch drug-discovery materials-science
Language:Python 539
mir-group / allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch
Language:Python 288
JuDFTteam / best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics scientific-computing surrogate-models scientific-machine-learning quantum-chemistry ai4science
252
atomicarchitects / equiformer
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
catalyst-design computational-chemistry deep-learning drug-discovery equivariant-graph-neural-network force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science equivariant-neural-networks graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 177
atomicarchitects / equiformer_v2
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
catalyst-design computational-chemistry computational-physics deep-learning drug-discovery equivariant-graph-neural-network equivariant-neural-networks force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 151
lanl / hippynn
python library for atomistic machine learning
atomistic-models interatomic-potentials machine-learning physics-informed-neural-networks graph-neural-networks library atomistic-machine-learning
Language:Python 59
calphy
ICAMS / calphy
A Python library and command line interface for automated free energy calculations
free-energy free-energy-calculations thermodynamic-calculations molecular-dynamics lammps interatomic-potentials
Language:Python 56
uf3 / uf3
UF3: a python library for generating ultra-fast interatomic potentials
machine-learning materials-science interatomic-potentials force-fields molecular-dynamics
Language:Python 56
openkim / kliff
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
interatomic-potentials kim machine-learning force-fields materials-modelling molecular-dynamics
Language:Python 32
flame-code / FLAME
FLAME: a library for atomistic modeling environments
atomistic-simulations machine-learning neural-networks interatomic-potentials global-optimization
Language:Fortran 25
cesmix-mit / PotentialLearning.jl
An open source Julia library for active learning of interatomic potentials in atomistic simulations of materials. It incorporates elements of bayesian inference, machine learning, differentiable programming, software composability, and high-performance computing.
hpc active-learning automatic-differentiation bayesian-inference composability differentiable-programming fitting interatomic-potentials julia machine-learning
Language:Julia 18
apax
apax-hub / apax
A flexible and performant framework for training machine learning potentials.
computational-chemistry force-fields interatomic-potentials jax machine-learning materials-science molecular-dynamics quantum-chemistry
Language:Python 11
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.
julia molecular-dynamics active-learning composability dft differentiable-programming high-performance-computing interatomic-potentials machine-learning
Language:JetBrains MPS 7
chejunwei2 / ParamGULP
Fitting interatomic potential for molecular dynamics
gulp interatomic-potentials molecular-dynamics
Language:Python 7
sekocha / pypolymlp
Generator of polynomial machine learning potentials
computational-physics materials-informatics materials-science physics interatomic-potentials
Language:C++ 5
sungkwang / MEAM-BO
Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS
force-field interatomic-potentials lammps molecular-dynamics simulation
Language:C++ 5
JuliaMatSci / ADIP2.jl
Automatic Differentiation of Interatomic Potentials with Phonons in Julia: ADIP².jl
materials-science phonons phonon-calculation interatomic-potentials lattice-dynamics vibrational-analysis
Language:Julia 4
chiang-yuan / muse
A python package for fast building amorphous solids and liquid mixtures from https://materialsproject.org computed structures and machine learning interatomic potentials
atomistic-simulations high-throughput interatomic-potentials machine-learning materials molecular-dynamics
Language:Python 3
ranndip / project_page
Webpage for RANN interatomic potential
interatomic-potentials force-field machine-learning
3
hghcomphys / pantea
A Python package for developing machine learning interatomic potentials, based on JAX.
interatomic-potentials machine-learning molecular-dynamics
Language:Python 2
wgst / ml-gas-surface
Instructions and scripts for adaptive sampling for gas-surface dynamics
adaptive-sampling interatomic-potentials machine-learning molecular-dynamics
Language:Jupyter Notebook 2
boyarchenkov / idgpu
Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
atomistic-simulations directcompute gpgpu interatomic-potentials molecular-dynamics-simulation free-surface thorium-dioxide uranium-dioxide
Language:C# 1
nvpopov / molecular_pes
Сollection of ab initio calculated molecular potential energy surfaces
interatomic-potentials quantum-chemistry python
Language:Python 1
joabron / parallel-nanoalloys
A parallel molecular dynamics simulation algorithm for studying the thermal stability of nanoalloys.
delftblue-supercomputer high-performance-computing interatomic-potentials molecular-dynamics mpi-parallelization mpi4py nanoalloys parallel-computing python replica-exchange thermal-stability weighted-histogram-analysis
Language:Python 0
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
interatomic-potentials lammps-data
Language:Shell 0
pythonpanda2 / psik-workshop-AL-GAP
GAP-AL tutorial for the Psi-k ML-IP 2021 tutorial workshop.
active-learning gaussian-process-regression interatomic-potentials
Language:Jupyter Notebook 0
wgst / wgst.github.io
computational-chemistry interatomic-potentials k-means-clustering machine-learning molecular-dynamics principal-component-analysis
Language:SCSS 0
fenggo / ReaxFF-nn
Impliment of the ReaxFF-nn mathine learning potential in the GULP package
interatomic-potentials machine-learning
stefanbringuier / QuickFitSNAP
An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.
atomistic-models interatomic-potentials parameterization molecular-dynamics
Language:Python