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100-days-of-ml-code

100-Days-Of-ML-Code中文版

a3md

MPNN-like + Analytic Density Model = Accurate electron densities

aaron

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

aarontools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.

aimnet

Atoms In Molecules Neural Network Potential

ani-model-zoo

ase

Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase

cluster_model_cry14

Cluster Model based on Crystal 14 computational results

coursera-ml-andrewng-notes

吴恩达老师的机器学习课程个人笔记

decodense

decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations

deepdft

Official implementation of DeepDFT model

deeplearning_ai_books

deeplearning.ai（吴恩达老师的深度学习课程笔记及资源）

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

delfta

Δ-QML for medicinal chemistry

delta2ml

Delta^2 ML model that takes GFN2-xTB level geometries and energies to provide DFT and G4-level energy prediction.

dftbplus

DFTB+ general package for performing fast atomistic simulations

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

dmff

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

echg

Python GUI of ECHG (already in MATLAB_GUI_ED)

equivariantmultipolegnn

Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.

ff_amber2gaussian

Convert Amber program format GAFF and GAFF force field parameter to Gaussian program format.

force_fields

Force fields in various formats

gaudftb

Interface between Gaussian and DFTB+

gaussian_ext

gnn-tutorial

Graph Neural Network Tutorial

libdlfind

libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library

lihang-code

《统计学习方法》的代码实现

matlab_gui_ed

AAMTLAB GUI for drawing electron density maps (Crystal, Gaussian), Density matrix, Moyal, Compton Profile, Moment dnesnsity reconstruction

ml-for-asymmetric-catalysis

model-angelo

Automatic atomic model building program for cryo-EM maps