Pinned Repositories
mdgo
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
mdgo
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
pymatgen-1
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
ReSNAP
A code base to train SNAP potentials for Re using machine learning from DFT calculation data
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
workshop
The Materials Project Workshop Curriculum
htz1992213's Repositories
htz1992213/mdgo
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
htz1992213/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
htz1992213/pymatgen-1
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
htz1992213/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
htz1992213/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
htz1992213/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
htz1992213/ReSNAP
A code base to train SNAP potentials for Re using machine learning from DFT calculation data
htz1992213/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
htz1992213/chia-blockchain
Chia blockchain python implementation (full node, farmer, harvester, timelord, and wallet)
htz1992213/crystaltoolkit
Crystal Toolkit is an interactive web app that allows you to import, view, analyze and transform crystal structures and molecules, including a suite of reusable web components to make your own materials science web apps. Project led by @mkhorton.
htz1992213/custodian
A simple, robust and flexible just-in-time job management framework in Python.
htz1992213/espottesmith.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
htz1992213/fireworks
The Fireworks Workflow Management Repo.
htz1992213/flare
An open-source Python package for creating fast and accurate interatomic potentials.
htz1992213/guacamole
htz1992213/InterMol
Conversion tool for molecular simulations
htz1992213/maggma
MongoDB aggregation machine
htz1992213/MolCLR
Implementation of "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyTorch Geometric
htz1992213/moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
htz1992213/mpmorph
MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.
htz1992213/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
htz1992213/workshop
The Materials Project Workshop Curriculum