mgt16-LANL
Scientist at Los Alamos National Laboratory interested in computational chemistry and materials (T1)
Los Alamos National LaboratoryLos Alamos NM
mgt16-LANL's Stars
cynthiaxu04/minervachem
a python library for cheminformatics and machine learning
jschrier/SynthGPT
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
molecule-generator-collection/MPChemTS
dskoda/quests
Quick Uncertainty and Entropy via STructural Similarity
lcmd-epfl/EquiReact
kjappelbaum/gptchem
virtualzx-nad/geodesic-interpolate
Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
tblite/tblite
Light-weight tight-binding framework
lanl/minervachem
a python library for cheminformatics and machine learning
CoReACTER/GPS-TS
Geodesic path search for transition-states
Open-Catalyst-Project/om-data
ndiamant/spice
Official repo for Conformalized Deep Splines for Optimal and Efficient Prediction Sets
zadorlab/sella
A Python software package for saddle point optimization and minimization of atomic systems.
duerrsimon/normal-mode-jupyter
materialsvirtuallab/matgl
Graph deep learning library for materials
FitSNAP/active-learning
FitSnap scripts for active learning workflows.
lanl/hippynn
python library for atomistic machine learning
pyiron/executorlib
up-scale python functions for high performance computing
samblau/HiPRGen
uiocompcat/tmQMg
Repository for the tmQMg dataset files and analysis scripts.
lanl/bml
The Basic Matrix Library (bml)
lanl/ALF
A framework for performing active learning for training machine-learned interatomic potentials.
3dmol/3Dmol.js
WebGL accelerated JavaScript molecular graphics library
lanl/Architector
The architector python package - for 3D metal complex design. C22085