slliao Goto Github PK

cduvallet.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

espresso

Notes and tutorials on density functional theory calculation using Quantum Espresso.

git_learn_test

a dir for learning github

hands-on-graph-neural-networks-using-python

Hands-On Graph Neural Networks Using Python, published by Packt

jaketae.github.io

Personal blog with Jupyter notebooks

jekyll-theme-chirpy

A minimal, responsive, and powerful Jekyll theme for presenting professional writing.

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

mace-tutorials

Collection of tutorials to use the MACE machine learning force field.

making-it-rain

Cloud-based molecular simulations for everyone

md_gromacs

md_ljp

An elementary MD simulation program written in python

mols

MOL-files to calculate RISMs with Quantum ESPRESSO

mysql_notes

old_slliao.github.io

Jekyll for personal website

puma

qiskit-textbook

A university quantum algorithms/computation course supplement based on Qiskit

se3-transformer-public

code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503

slliao.github.io

Mark Liao Website

torch-dftd

pytorch implementation of dftd2 & dftd3

transport-coefficients-msd

Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.

tutorials_cp2k

Tutorials on CP2K calculations

xyz2mol

Converts an xyz file to an RDKit mol object