Stars
Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density
A general-purpose, flexible, and easy-to-use simulator alongside an OpenAI Gym trading environment for MetaTrader 5 trading platform (Approved by OpenAI Gym)
An API standard for single-agent reinforcement learning environments, with popular reference environments and related utilities (formerly Gym)
A python script to plot an energy level diagram from an input file.
Pytorch Implementation of DQN / DDQN / Prioritized replay/ noisy networks/ distributional values/ Rainbow/ hierarchical RL
A simple Chinese chess library written in python
ProgdynSuite is a program that interfaces with Gaussian09
Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
Quantum chemistry and solid state physics software package
Source code of PyGAD, a Python 3 library for building the genetic algorithm and training machine learning algorithms (Keras & PyTorch).
A minimalistic atomic Density Functional Theory (DFT) code
Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
ab-initio nonadiabatic molecular dynamics program
Official public repository for the XtalOpt crystallographic multi-objective evolutionary algorithm
Neural Network Force Field based on PyTorch
Packmol - Initial configurations for molecular dynamics simulations
Template-free prediction of organic reaction outcomes
A Python package for manipulating atomistic data of software in computational science
A deep learning package for many-body potential energy representation and molecular dynamics
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
FAIR Chemistry's library of machine learning methods for chemistry
GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)