Coarse-grained molecular dynamics for protein physics

AWK script to generate DFTB+ input files from genFormat inputs

Light-weight tight-binding framework

A mod for TI-84 calculators to turn them into cheating devices.

Optimized implementation for color-icon-matrix barcodes

📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime

Data set of protein-ligand complexes with reliable experimental structures and affinities

MOPAC wrapper providing the PM6-ML correction

Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"

Density matrix (P) tight-binding (TB)

A benchmark set for large (up to 266 atoms) supramolecular complexes with heavy main group elements

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

AIMNet2: Fast, accurate and transferable neural network interatomic potential

Build protein-protein complexes and compute binding descriptors

Multi-Task Topological Laplacian deep learning model that predicts binding free energy changes upon mutation

Source code for the paper "CAT: Interpretable Concept-based Taylor Additive Models".

DeePMD-kit plugin for various graph neural network models

Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.

This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).

eXtended Equivairant Graph Neural Network

Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

This repository is built to collect the background of the machine learning and AI techniques for density functional theory (DFT).

Atom2Vec: a simple way to describe atoms for machine learning

Efficient And Fully Differentiable Extended Tight-Binding

A Comprehensive Toolkit for High-Quality PDF Content Extraction

LLM101n: Let's build a Storyteller