pradipchm

intro_dgm

"Deep Generative Modeling": Introductory Examples

xyz2mol

Converts an xyz file to an RDKit mol object

MatDeepLearn

MatDeepLearn, package for graph neural networks in materials chemistry

MLFF_training

This is a repo that has a collection of codes to parse and train QM data for MLFF training

MDANCE

MDANCE is a flexible n-ary clustering package for all applications.

CIGIN

AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

MFI

mordred

a molecular descriptor calculator

amino

Automatic Mutual Information Noise Omission

NNucleate

GNN-PLUMED-Nucleation

matchem-llm

A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications

Environ-Tutorials

viamd

Visual Interactive Analysis of Molecular Dynamics

ASAP

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

TheArtofHPC_pdfs

All pdfs of Victor Eijkhout's Art of HPC books and courses

al-folio

A beautiful, simple, clean, and responsive Jekyll theme for academics

workshop2023

Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop

Hypothetical_zeolite_solns

Compressed folder with 10,570 hypothetical zeolite frameworks and scripts to read them

MDAnalysisWorkshop-Intro0.5Day

Materials for 0.5-day MDAnalysis workshops

skunk

Insert SVG images into matplotlib elements. Can be used to also compose matplotlib plots by nesting them.

aucol

Automatic representation based CVs

EnvironmentFinder

Tool for finding atomic environments in crystal structures

jax-windows-builder

A community supported Windows build for jax.

ML-ElectronMicroscopy-2023

CHEM101.6

Comp_PhysChem_Basic

A mini-course offered to Undergrad chemistry students

xyz2gro

script to convert files of xyz type to gro format (compatible with gromacs)

i-pi

i-PI: a universal force engine

molSimplify

molSimplify code