MolSSI-MDI / MDI_Library
A library that enables code interoperability via the MolSSI Driver Interface.
☆33Updated 2 months ago
Alternatives and similar repositories for MDI_Library:
Users that are interested in MDI_Library are comparing it to the libraries listed below
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆21Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Tight Binding Machine Learning Toolkit☆37Updated 2 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- optking: A molecular geometry optimization program☆23Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆41Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- The future of Packmol☆30Updated this week
- A simple cube file viewer based on pythreejs☆24Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆85Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 2 weeks ago
- Let's benchmark quantum chemistry packages!☆18Updated 4 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 9 months ago
- Many-body dispersion library☆54Updated 5 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago