ntq1982 Goto Github PK

aenet

Atomic interaction potentials based on artificial neural networks

amp

Amp: Atomistic Machine-learning Package

atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

crysxpp

CrysXPP: An Explainable Property Predictor for Crystalline Materials (NPJ Computational Materials - 2022)

dmol-book

Deep learning for molecules and materials book

e3nn

A modular framework for neural networks with Euclidean symmetry

emc

Effective Mass Calculator for Semiconductors

galore

Gaussian and Lorentzian smearing of simulated spectra

gnn_atomistics

Graph Neural Networks for predicting properties in bcc ferromagnetic iron

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

ml_catalysis

mlbook

Repository for the free online book Machine Learning from Scratch (link below!)

ntq1982.github.io

My Research Profile

ocp

Open Catalyst Project's library of machine learning methods for catalysis

otis

Order Through Informed Swapping

owl

Open-source/Oak-Ridge Wang-Landau (OWL): A suite for first-principles based Monte Carlo simulations

parsers

Some tools for parsing data (VASP, LAMMPS, Phonopy,...)

phonopy

Phonon code

physnet

Code for training PhysNet models

pyscal

Python library written in C++ for calculation of local atomic structural environment

pysic

Python library for advanced atomistic simulations

raman-vasp

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

schnet

SchNet - a deep learning architecture for quantum chemistry

speck

Browser-based WebGL molecule renderer with the goal of producing figures that are as attractive as they are practical.

sqsgenerator

A command line tool written in Python/C++ for finding optimized SQS structures

steerable-e3-gnn

E(3) Steerable Graph Neural Network

supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

torchmd-net

Neural network potentials