AutoTST |
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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 |
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Chemical Variational Autoencoder (chemical_VAE) is a free, open-source software for machine learning of molecular properties. |
CP2K |
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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 |
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utilities for computational singular perturbation (CSP) analysis of chemical kinetic systems |
DeePMD-kit |
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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 |
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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 |
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FLOSIC18 allows efficient and predictive modeling of materials without unphysical effects of electron self-interaction. |
GAMESS |
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The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. |
Green’s Function Coupled Cluster Library (GFCCLib) |
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GFCCLib is designed for the Green's function calculation of molecular system at the coupled-cluster level. |
KinBot |
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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. |