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atomistic-models

Here are 11 public repositories matching this topic...

3dem / relion

Image-processing software for cryo-electron microscopy

Updated Sep 16, 2026
C++

lanl / hippynn

python library for atomistic machine learning

machine-learning library atomistic-models graph-neural-networks atomistic-machine-learning interatomic-potentials

Updated Aug 22, 2026
Python

wojdyr / debyer

Debye's scattering equation & other analysis of atomistic models.

crystallography atomistic-models debye-scattering-equation saxs

Updated Jan 8, 2026
C++

wojdyr / gosam

generator of simple atomistic models

atomistic-models grain-boundary

Updated Sep 13, 2018
Python

mat3ra / materials-designer

A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com and can be deployed in standalone mode.

react threejs materials materials-science materials-informatics modeling-tool atomistic-models computer-aided-design materials-design

Updated Sep 9, 2026
TypeScript

lan496 / atomman-gb

Grain-boundary generator with Atomman

crystallography atomistic-models grain-boundaries

Updated Sep 24, 2022
Python

VectorInstitute / atomgen

Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations

machine-learning transformers pytorch pretrained-models materials-science atomistic-simulations atomistic-models fine-tuning atomistic-machine-learning huggingface ai-for-science

Updated Sep 21, 2026
Python

BiocharModeling / BiocharAtomisticModels

molecular-dynamics-simulation atomistic-models molecular-modeling biochar

Updated Jan 28, 2026
HTML

aplowman / atomistic-simulation

A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.

materials-science atomistic-simulations atomistic-models

Updated Dec 27, 2022
Python

htahmasbi / FLAME

Fully loaded atomistic modeling environment

machine-learning neural-network fortran neural-networks atomistic-simulations atomistic-models minima-hopping

Updated Apr 30, 2022
Fortran

stefanbringuier / QuickFitSNAP

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

molecular-dynamics atomistic-models parameterization interatomic-potentials

Updated Feb 1, 2023
Python

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