AntObi
EPSRC Doctoral Prize Fellow @WMD-group led by @aronwalsh at @ImperialCollegeLondon. Focused on data-driven materials discovery.
@WMD-group @ImperialCollegeLondon London
AntObi's Stars
Matgenix/qtoolkit
electronic-structure/SIRIUS
Domain specific library for electronic structure calculations
Tosykie/CrySPR
A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning inter-atomic potentials.
MDIL-SNU/SPINNER
SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)
lamalab-org/matextract-book
bio-phys/MDBenchmark
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
janosh/ffonons
Phonons from ML force fields
simonverret/materials_data_api_scripts
scripts to load all data from ICSD, Materials Project, and OQMD
facebookresearch/flowmm
Code for “FlowMM Generating Materials with Riemannian Flow Matching”.
sasanamari/SynCoTrain
Co-Training for Crystal Synthesizability Prediction
JaGeo/ChemEnvFAQ
Scripts to answer frequently asked questions about Chemenv
kaist-amsg/Synthesizability-stoi-CGNF
pythoninchemistry/pythoninchemistry.github.io
pythoninchemistry.github.io
zincware/ZnDraw
Display and Edit Molecules
pbenner/equitrain
Generic training script for Equiformer
kaist-amsg/PerovskiteSynthesizability_Manuscript2021
pymc-labs/CausalPy
A Python package for causal inference in quasi-experimental settings
materials-data-facility/llm-resources
learningmatter-mit/alchemical-mlip
Alchemical machine learning interatomic potentials
nomad-coe/pyzeo
Python interface for the zeo++ package
dskoda/quests
Quick Uncertainty and Entropy via STructural Similarity
PatWalters/practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
hspark1212/diffusion_world
a Pytorch implementation of diffusion models
materialsproject/jobflow
jobflow is a library for writing computational workflows.
facebookresearch/crystal-text-llm
Large language models to generate stable crystals.
Matgenix/jobflow-remote
jobflow-remote is a Python package to run jobflow workflows on remote resources.
sadmanomee/ParetoCSP
Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm
pyiron/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
jupyter/nbgrader
A system for assigning and grading notebooks
mogroupumd/Topological_Analysis
Topological analysis for Li local space, site, pathway in crystal structures