Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
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Updated
Mar 17, 2015 - C#
Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
Molecular dynamics simulations to find the lattice parameters of diamond and 3C-SiC lattices at the equilibrium with different interatomic potentials available in LAMMPS
Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS
Сollection of ab initio calculated molecular potential energy surfaces
Automatic Differentiation of Interatomic Potentials with Phonons in Julia: ADIP².jl
Fitting interatomic potential for molecular dynamics
Webpage for RANN interatomic potential
GAP-AL tutorial for the Psi-k ML-IP 2021 tutorial workshop.
Provide easy-to-use CESMIX-aligned case studies. Integrate the latest developments of the Julia atomistic ecosystem and state-of-the-art tools.
An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.
A parallel molecular dynamics simulation algorithm for studying the thermal stability of nanoalloys.
Impliment of the ReaxFF-nn mathine learning potential in the GULP package
FLAME: a library for atomistic modeling environments
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Instructions and scripts for adaptive sampling for gas-surface dynamics
A Python library for developing machine learning interatomic potentials, based on Google JAX.
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