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
pydantic/pydantic
Data validation using Python type hints
matplotlib/matplotlib
matplotlib: plotting with Python
lucidrains/PaLM-rlhf-pytorch
Implementation of RLHF (Reinforcement Learning with Human Feedback) on top of the PaLM architecture. Basically ChatGPT but with PaLM
connorferster/handcalcs
Python library for converting Python calculations into rendered latex.
rawandahmad698/PyChatGPT
⚡️ Python client for the unofficial ChatGPT API with auto token regeneration, conversation tracking, proxy support and more.
WassimTenachi/PhySO
Physical Symbolic Optimization
jwangjie/Gaussian-Processes-Regression-Tutorial
An Intuitive Tutorial to Gaussian Processes Regression
microsoft/molecule-generation
Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
materialsvirtuallab/matgl
Graph deep learning library for materials
kjappelbaum/awesome-chemistry-datasets
overview of datasets for ML in chemistry
CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
PyLabRobot/pylabrobot
An interactive & hardware agnostic interface for lab automation
Sulstice/Cheminformatics-Teaching-Material
Resources, Code, and Other things I use to teach Cheminformatics.
microsoft/molskill
Extracting medicinal chemistry intuition via preference machine learning
Open-Catalyst-Project/Open-Catalyst-Dataset
Workflow for creating and analyzing the Open Catalyst Dataset
JaGeo/LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
ACEsuit/mace-jax
Equivariant machine learning interatomic potentials in JAX.
arohl/gdis
A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
c0rychu/SchrodingerEq_1D_tutorial
Solving Schrodinger Equation Numerically
ifilot/edp
Electron Density Plotter
cnncnnzh/topoPhonon
topoPhonon package is a python package that allows users to calculate topological properties (berry phase, berry curvature, wannier charge center evolution...), by building phonon tight binding model.
capoe/benchml
ML benchmarking and pipeling framework
blokhin/materials-informatics-tutorial
lucydot/vesta_vectors
A Python 3 script to visualise atomic displacement using the Vesta file format
Matgenix/atomate2-lammps
An add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.
cmvandrevala/finite_difference_schrodinger
Calculates the wavefunction of a single particle in a finite potential
knc6/jarvis_leaderboard
This project provides benchmark-performances for materials science applications including Artificial Intelligence (AI), Electronic Structure (ES), Force-field (FF), Quantum Computation (QC) and Experiments (EXP) methods. https://arxiv.org/abs/2306.11688
Matgenix/atomate2-addon-template
A template for writing add-on namespace packages for atomate2
ppdebreuck/MODNet-tutorial
rkurchin/BPE_lecture
Content for a lecture on Bayesian parameter estimation.