atomistic-models

There are 2 repositories under atomistic-models topic.

3dem / relion
Image-processing software for cryo-electron microscopy
microscopy cryo-em hpc cuda image-processing biomolecular-dynamics molecular-biology molecular-structures atomistic-models ctf high-performance-computing graphics-programming gui microscope optimization-algorithms maximum-likelihood likelihood relion regularization nvidia
Language:C++ 431
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 58
wojdyr / debyer
Debye's scattering equation & other analysis of atomistic models.
atomistic-models debye-scattering-equation crystallography saxs
Language:C++ 42
wojdyr / gosam
generator of simple atomistic models
atomistic-models grain-boundary
Language:Python 23
Exabyte-io / 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.
materials materials-science materials-design materials-informatics modeling-tool computer-aided-design react threejs atomistic-models
Language:JavaScript 10
lan496 / atomman-gb
Grain-boundary generator with Atomman
atomistic-models crystallography grain-boundaries
Language:Python 6
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
Language:Python 3
htahmasbi / FLAME
Fully loaded atomistic modeling environment
machine-learning atomistic-simulations atomistic-models minima-hopping neural-networks neural-network fortran
Language:Fortran 1
VectorInstitute / AtomGen
Library for handling atomistic graph datasets focusing on transformer-based implementations. It provide utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations.
ai-for-science atomistic-machine-learning atomistic-models atomistic-simulations fine-tuning huggingface machine-learning materials-science pretrained-models pytorch transformers
Language:Python 1
BiocharModeling / BiocharAtomisticModels
atomistic-models biochar molecular-dynamics-simulation molecular-modeling
Language:Jupyter Notebook
stefanbringuier / QuickFitSNAP
An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.
atomistic-models interatomic-potentials molecular-dynamics parameterization
Language:Python