- Shenzhen
- @BenwardYin
Stars
ORB forcefield models from Orbital Materials
A reactive notebook for Python — run reproducible experiments, execute as a script, deploy as an app, and version with git.
A cookbook wtih recipes for atomic-scale modeling of materials and molecules
Tracking citations of atomistic simulation engines
General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well
Tutorial and examples for various types of simulations with i-PI and MLIPs
An ultra fast force field for silicon carbide
UF3: a python library for generating ultra-fast interatomic potentials
brucefan1983 / udlbook
Forked from udlbook/udlbookUnderstanding Deep Learning - Simon J.D. Prince
Matplotlib styles for scientific plotting
Structures, and scripts to reproduce the results of https://arxiv.org/abs/2102.13598
SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
This repo contains a code for QEq energy and force calculations, and the DP-QEq MD simulation
Collection of python script modifiers for OVITO Pro (https://www.ovito.org)
Build neural networks for machine learning force fields with JAX
A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai
A simple and fast python library to handle the data generated from molecular dynamics simulations
FAIR Chemistry's library of machine learning methods for chemistry
Cluster-based multidimensional scaling embedding tool for data visualization
shdchen / vasp_manager
Forked from dgaines2/vasp_managerAutomatically run VASP relaxation, static, bulk moduli, and elastic calculations
get things from one computer to another, safely