Materials Virtual Lab
The Materials Virtual Lab is dedicated to the application of first principles calculations and informatics to accelerate materials design.
La Jolla, CA
Pinned Repositories
m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
matgl
Graph deep learning library for materials
megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
mlearn
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
monty
This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.
nano266
Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials
nano281
Data Science for Materials Science
pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
Materials Virtual Lab's Repositories
materialsvirtuallab/megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
materialsvirtuallab/maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
materialsvirtuallab/matgl
Graph deep learning library for materials
materialsvirtuallab/m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
materialsvirtuallab/matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
materialsvirtuallab/mlearn
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
materialsvirtuallab/pyhull
Pyhull is a Python wrapper to Qhull (http://www.qhull.org/) for the computation of the convex hull, Delaunay triangulation and Voronoi diagram.
materialsvirtuallab/pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
materialsvirtuallab/monty
This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.
materialsvirtuallab/matcalc
A python library for calculating materials properties from the PES
materialsvirtuallab/nano281
Data Science for Materials Science
materialsvirtuallab/snap
Repository for spectral neighbor analysis potential (SNAP) model development.
materialsvirtuallab/garnetdnn
This repo implements a web application utilizing a deep neural network to predict the formation energies and stability of garnet crystals.
materialsvirtuallab/nano106
Course materials for NANO 106 - Crystallography of Materials
materialsvirtuallab/nano266
Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials
materialsvirtuallab/veidt
Veidt is a deep learning library for materials science.
materialsvirtuallab/flamyngo
Flask frontend for MongoDB
materialsvirtuallab/Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-Conductors
Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors"
materialsvirtuallab/materials.sh
materials.sh
materialsvirtuallab/matgenie
Web interface to pymatgen
materialsvirtuallab/materialsvirtuallab.github.io
A guide to the Materials Virtual Lab
materialsvirtuallab/.github
materialsvirtuallab/api
New API client for the Materials Project
materialsvirtuallab/crystals.ai
materialsvirtuallab/Dash-User-Contributions
Dash repo of user contributed docsets
materialsvirtuallab/enumlib
Derivative structure enumeration library
materialsvirtuallab/maml-apps-rfxas
materialsvirtuallab/miworkshop
materialsvirtuallab/python_template
A template repository for setting up new python packages
materialsvirtuallab/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks