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
munrojm/cryst-symm
A Rust-based package to determine the symmetry of crystal structures
SergeiVKalinin/MSE_Spring2024
The materials for the Spring Mathematics in Materials course at the UTK MSE
molmd/mispr
A software for automating materials science computations
usnistgov/tb3py
TB3Py: Two- and three-body tight-binding calculations for materials
usnistgov/ThreeBodyTB.jl
Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.
Andrew-S-Rosen/xtb_ase
A fully featured ASE calculator for xTB
GeostatsGuy/PythonNumericalDemos
Well-documented Python demonstrations for spatial data analytics, geostatistical and machine learning to support my courses.
TRIQS/solid_dmft
solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.
JaGeo/TutorialAtomate2Forcefields
Tutorial to learn basic features of atomate2
deepmodeling/reacnetgenerator
an automatic reaction network generator for reactive molecular dynamics simulation
Eipgen/Neural-Network-Models-for-Chemistry
A collection of Nerual Network Models for chemistry
globus-labs/mof-generation-at-scale
Create new MOFs by combining generative AI and simulation on HPC
tpurcell90/atomate2-fhi-aims
BerriAI/litellm
Python SDK, Proxy Server to call 100+ LLM APIs using the OpenAI format - [Bedrock, Azure, OpenAI, VertexAI, Cohere, Anthropic, Sagemaker, HuggingFace, Replicate, Groq]
molmod/psiflow
scalable molecular simulation
ulissigroup/finetuna
Active Learning for Machine Learning Potentials
Matgenix/pysisso
Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
guymoore13/source_free_Bxc_VASP
JunwenBai/Xtal2DoS
Attention-based Crystal to Sequence Learning for Density of States Prediction
Alpumutk/VASP_KPoint_Visualizer
MilesCranmer/pysr_scaling_laws
You should use PySR to find scaling laws. Here's an example.
aoterodelaroza/critic2
Analysis of quantum chemical interactions in molecules and solids.
bjmorgan/py-sc-fermi
py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic equilibrium (or quasi-equilibrium) given defect formation energies.
JaGeo/JaGeo.github.io
smutao/PyVibMS
A PyMOL plugin for visualizing vibrations in molecules and solids
zhubonan/airsspy
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
hspark1212/crystal-gnn
A Benchmarking Framework for Crystal GNNs
PodewitzLab/PyConSolv
SergeiVKalinin/MSE_Fall2023
The materials for the Fall ML in Materials course at the UTK MSE