Electronic Structure Calculations

Title Sort descending Summary
AutoTST AutoTST is a Python program that can perform automated Transition State Theory (TST) calculations to arrive at kinetic parameters for gas phase chemical reactions.
Chemical VAE Chemical Variational Autoencoder (chemical_VAE) is a free, open-source software for machine learning of molecular properties.
CP2K CP2K is a free, open-source quantum chemistry software package designed to perform molecular dynamics and Monte Carlo simulations of clusters and periodic systems.
CSPlib utilities for computational singular perturbation (CSP) analysis of chemical kinetic systems
DeePMD-kit DeePMD-kit is an open-source package for constructing deep-neural network (DNN) representations of the interatomic potential energy surface (PES) derived from ab-initio data.
EMSL Arrows EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email.
FLOSIC18 FLOSIC18 allows efficient and predictive modeling of materials without unphysical effects of electron self-interaction.
GAMESS The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.
Green’s Function Coupled Cluster Library (GFCCLib) GFCCLib is designed for the Green's function calculation of molecular system at the coupled-cluster level.
KinBot KinBot 2.0 is a complex workflow software written in Python that carries out many of the tasks that enables the automatic calculation of pressure- and temperature-dependent rate coefficients for multiwell systems.

Electronic Structure Calculations

Do you see an error on the site? Please report it.