Topic: interatomic-potentials Goto Github
Some thing interesting about interatomic-potentials
Some thing interesting about interatomic-potentials
interatomic-potentials,A flexible and performant framework for training machine learning potentials.
Organization: apax-hub
interatomic-potentials,[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2206.11990
interatomic-potentials,[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2306.12059
interatomic-potentials,Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
User: boyarchenkov
interatomic-potentials,Provide easy-to-use CESMIX-aligned case studies. Integrate the latest developments of the Julia atomistic ecosystem and state-of-the-art tools.
Organization: cesmix-mit
Home Page: https://cesmix-mit.github.io/AtomisticComposableWorkflows/dev/
interatomic-potentials,PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamic workflows.
Organization: cesmix-mit
Home Page: https://cesmix-mit.github.io/PotentialLearning.jl/dev/
interatomic-potentials,Fitting interatomic potential for molecular dynamics
User: chejunwei2
interatomic-potentials,A python package for fast building amorphous solids and liquid mixtures from https://materialsproject.org computed structures and machine learning interatomic potentials
User: chiang-yuan
Home Page: https://chiang-yuan.github.io/muse/
interatomic-potentials,Impliment of the ReaxFF-nn mathine learning potential in the GULP package
User: fenggo
interatomic-potentials,FLAME: a library for atomistic modeling environments
User: flame-code
interatomic-potentials,A Python package for developing machine learning interatomic potentials, based on JAX.
User: hghcomphys
Home Page: https://pantea.readthedocs.io
interatomic-potentials,A Python library and command line interface for automated free energy calculations
Organization: icams
interatomic-potentials,A parallel molecular dynamics simulation algorithm for studying the thermal stability of nanoalloys.
User: joabron
interatomic-potentials,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
interatomic-potentials,Automatic Differentiation of Interatomic Potentials with Phonons in Julia: ADIP².jl
Organization: juliamatsci
interatomic-potentials,python library for atomistic machine learning
Organization: lanl
Home Page: https://lanl.github.io/hippynn/
interatomic-potentials,Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-023-36329-y
interatomic-potentials,NequIP is a code for building E(3)-equivariant interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-022-29939-5
interatomic-potentials,Сollection of ab initio calculated molecular potential energy surfaces
User: nvpopov
interatomic-potentials,KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
Organization: openkim
Home Page: https://kliff.readthedocs.io
interatomic-potentials,Molecular dynamics simulations to find the lattice parameters of diamond and 3C-SiC lattices at the equilibrium with different interatomic potentials available in LAMMPS
Organization: polyu-kyfung
interatomic-potentials,GAP-AL tutorial for the Psi-k ML-IP 2021 tutorial workshop.
User: pythonpanda2
interatomic-potentials,Webpage for RANN interatomic potential
User: ranndip
interatomic-potentials,Generator of polynomial machine learning potentials
User: sekocha
Home Page: https://sekocha.github.io
interatomic-potentials,An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.
User: stefanbringuier
interatomic-potentials,Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS
User: sungkwang
interatomic-potentials,UF3: a python library for generating ultra-fast interatomic potentials
Organization: uf3
interatomic-potentials,Instructions and scripts for adaptive sampling for gas-surface dynamics
User: wgst
Home Page: https://wgst.github.io/ml-gas-surface/
interatomic-potentials,
User: wgst
Home Page: https://wgst.github.io/
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