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
arthurkosmala/EwaldMP
Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
peteboyd/lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
ACEsuit/ACEpotentials.jl
Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
mcgalcode/pylattica
A simple framework for prototyping lattice evolution simulations e.g. cellular automata, lattice gas simulations, lattice Monte Carlo etc.
ajjackson/mctools
Quick tools for materials chemistry
tdep-developers/tdep-tutorials
TDEP Tutorials
modl-uclouvain/randomcarbon
A package to randomly generate symmetric carbon structures around a template.
digital-chemistry-laboratory/morfeus
A Python package for calculating molecular features
wannier-berri/wannier-berri
Advanced tool for Wannier interpolation and integration of k-space integrals
romerogroup/pyprocar
A Python library for electronic structure pre/post-processing
skelton-group/Phono3py-Power-Tools
Tools for Phono(3)py power users.
JuliaMolSim/ASE.jl
Julia Bindings for Atomic Simulation Environment
atztogo/phonondb
URL links to phonondb data
ICAMS/calphy
A Python library and command line interface for automated free energy calculations
LCPQ/qcmath
Mathematica modules for electronic structure calculations
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
joelgrus/data-science-from-scratch
code for Data Science From Scratch book
maddiebrod27/Mg3Sb2
tight-binding code for Mg3Sb2 paper
machineagency/science-jubilee
Controlling Jubilees for Science!
ac-rad/digital-pipette
Starignus/AppliedML_Python_Coursera
Material and note of the course of Applied ML in Python
biklooost/PROPhet
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
anharmonic/d3q
D3Q + thermal2
PabloPiaggi/EnvironmentFinder
Tool for finding atomic environments in crystal structures
MasterAI-EAM/Darwin
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
jjhelmus/nmrglue
A module for working with NMR data in Python
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