Zeo++ |
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Zeo++ is an open-source software for performing high-throughput geometry-based analysis of porous materials and their voids. |
Analytics & Other |
TChem v2 |
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The TChem toolkit is a software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. |
Analytics & Other |
SupramolecularVAE |
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SupramolecularVAE is an open-source multi-component variational autoencoder for the property-guided inverse design of reticular frameworks including metal-organic frameworks and covalent-organic frameworks. |
Machine Learning |
SPARC |
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SPARC is an open-source software package for the accurate, efficient, and scalable solution of the Kohn-Sham equations. |
Electronic Structure Calculations |
SorbNet |
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SorbNet is a free, open-source deep neural network for the prediction of adsorption data for binary mixtures over large temperature and pressure ranges that can be used to optimize adsorption/desorption conditions. |
Machine Learning |
SorbMetaML |
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an open‐source meta-learning model for the prediction of unary adsorption for nanoporous materials based on example adsorption data for a material |
Machine Learning |
Sella |
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Sella is a Python 3.5+ software package which can be used to rapidly and reliably refine first order saddle points on molecular potential energy surfaces for the purpose of rate constant calculation in conventional transition state theory. |
Molecular Modeling & Simulations |
Reaction Mechanism Generator (RMG) |
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Reaction Mechanism Generator (RMG) is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. |
Molecular Modeling & Simulations |
RASPA |
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RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials. |
Molecular Modeling & Simulations |
Quantum ESPRESSO (QE) |
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QE is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. |
Molecular Modeling & Simulations |