JaGeo
❤️ Materials Informatics. Junior Group Leader @BAMresearch and Professor at University of Jena, Germany. Before: PostDoc at UCLouvain and PhD at RWTH Aachen
Federal Institute for Materials Research and TestingBerlin, Germany
JaGeo's Stars
NU-CEM/phonons_tutorial
Ab-initio phonons tutorial for TDEP 2023 at Linkoping
CederGroupHub/s4
Solid-state synthesis science analyzer. Thermo, features, ML, and more.
dgehringer/sqsgenerator
A command line tool written in Python/C++ for finding optimized SQS structures
pbenner/pycoordinationnet
A neural network model for materials property prediction based on coordination environments
WMD-group/MLFF
A collection of files related to machine learning force fields
materialsvirtuallab/matcalc
A python library for calculating materials properties from the PES
MorrowChem/RingsStatisticsMatter.jl
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
drknzz/GitHub-Achievements
🔥 A Complete List of GitHub Profile Badges and Achievements 🔥
tcnicholas/amorphous-calcium-carbonate
Repository supporting the manuscript: Geometrically-frustrated interactions drive structural complexity in amorphous calcium carbonate.
naik-aakash/dataset-summary
This repo contains summary and example scripts to access and visualize JSONS from our preprint : https://doi.org/10.48550/arXiv.2304.02726
wengroup/matten
MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
tBuLi/symfit
Symbolic Fitting; fitting as it should be.
pckroon/pysmiles
A lightweight python-only library for reading and writing SMILES strings
CederGroupHub/WFacer
Modulated automation of cluster expansion based on atomate2 and Jobflow
quanshengwu/wannier_tools
WannierTools: An open-source software package for novel topological materials. Full documentation:
deepmodeling/DeePTB
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
aronwalsh/MLforMaterials
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
ulissigroup/amptorch
AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
cersonsky-lab/AniSOAP
Library for computing anisotropy extension to SOAP descriptors
libAtoms/matscipy
Materials science with Python at the atomic-scale
BingqingCheng/ASAP
ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
mir-group/flare
An open-source Python package for creating fast and accurate interatomic potentials.
jupyter/nbgrader
A system for assigning and grading notebooks
materialsproject/pymatgen-analysis-alloys
pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing data relevant to these systems.
usccolumbia/BERTOS
BERTOS: transformer for oxidation state prediction
symfc/symfc
Generate symmetrized force constants
juliacontrerasgarcia/NCIPLOT-4.2
Program for revealing non-covalent interactions
dcfredrickson/CPpackage3
dft-dutoit/XPOT
Cross-platform Optimizer for ML Interatomic Potentials
atomicarchitects/equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations