BowenD-UCB
PhD student at UC Berkeley | Materials Science | Deep Learning
University of California, Berkeley
BowenD-UCB's Stars
Lightning-AI/pytorch-lightning
Pretrain, finetune and deploy AI models on multiple GPUs, TPUs with zero code changes.
google-deepmind/alphafold
Open source code for AlphaFold.
materialsproject/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.
openmm/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
google-deepmind/materials_discovery
nglviewer/nglview
Jupyter widget to interactively view molecular structures and trajectories
pixelogik/NearPy
Python framework for fast (approximated) nearest neighbour search in large, high-dimensional data sets using different locality-sensitive hashes.
divelab/AIRS
Artificial Intelligence Research for Science (AIRS)
CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
atomicarchitects/equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
materialsproject/atomate2
atomate2 is a library of computational materials science workflows
openmm/spice-dataset
A collection of QM data for training potential functions
peteboyd/lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
dftfeDevelopers/dftfe
DFT-FE: Real-space DFT calculations using Finite Elements
MDIL-SNU/SevenNet
SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
janosh/matbench-discovery
An evaluation framework for machine learning models simulating high-throughput materials discovery.
uf3/uf3
UF3: a python library for generating ultra-fast interatomic potentials
materialsvirtuallab/matcalc
A python library for calculating materials properties from the PES
LLNL/graphite
A repository for implementing graph network models based on atomic structures.
arthurkosmala/EwaldMP
Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
BingqingCheng/cace
mogroupumd/aimd
advancesoftcorp/lammps
Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
matlantis-pfcc/atomistic-simulation-tutorial
Atomistic simulation hands on tutorial on Matlantis
zhongpc/drxnet
A Python package for learning representations of battery discharge voltage profiles across diverse compositions in disordered rocksalt cathodes (DRX).
orionarcher/pymatgen-io-openmm
A Pymatgen IO module for setting up OpenMM simulations.
BowenD-UCB/matgl
Graph deep learning library for materials
BowenD-UCB/MDsampler
GNN-based sampler for selecting representative structures in MD trajectories
lbluque/matgl
Graph deep learning library for materials