loriab / qcdbLinks
Databases and Interoperability in Quantum Chemistry
☆13Updated 7 years ago
Alternatives and similar repositories for qcdb
Users that are interested in qcdb are comparing it to the libraries listed below
Sorting:
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- Dihedral scanner with wavefront propagation☆34Updated last month
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 7 years ago
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- MolSSI Integral Reference Project☆25Updated 4 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- An API for the Polarizable Continuum Model☆33Updated 2 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 11 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- optking: A molecular geometry optimization program☆23Updated 3 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆23Updated 2 months ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Updated 7 months ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆19Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- Molecular kaleidoscope☆15Updated 7 years ago