36 dependents
| Package | Description | Downloads/month |
|---|---|---|
| A comprehensive Python toolbox for physical chemistry, cheminformatics and AI ap... | 4K | |
| Internal Coordinate Analysis of Vibrational Modes from QM Calculations. | 3K | |
| Publication-quality molecular graphics. | 2K | |
| AiiDA plugin for Gaussian quantum chemistry software | 2K | |
| A python package designed to communicate among various chemical and materials ca... | 2K | |
| A SEAMM plug-in for the Gaussian quantum chemistry program | 1K | |
| A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using P... | 1K | |
| A plugin to interface AIMAll with AiiDA | 1K | |
| A Python package to analyze magnetic molecular orbitals (SOMOs) from Gaussian ou... | 945 | |
| Module for integrated materials simulations. | 942 | |
| Multiobjective forcefield optimization for Molecular Dynamics | 923 | |
| Core library for Digichem | 843 | |
| Computational chemistry general purpose transition state builder and ensemble op... | 749 | |
| Automated Quantum Mechanical Environments | 729 | |
| A comprehensive Python package for molecular structure-activity relationship (QS... | 679 | |
| common useful tools for computational chemistry | 520 | |
| PyCESim - classical simulation of Coulomb explosion | 424 | |
| Coupled-cluster package written in Python. | 421 | |
| TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton ana... | 364 | |
| Internal Coordinate Analysis of Vibrational Modes from QM Calculations. | 338 | |
| Automated conformer searching and DFT calculations | 304 | |
| Reaction models from molecular dynamics simulations. | 274 | |
| Molecular frequency-dependent response properties for arbitrary operators | 272 | |
| Reaction Data and Molecular Conformers (RDMC) is a package dealing with reaction... | 205 | |
| tools for automating job creation and management for DFT calculations | 187 | |
| Implementation of various machine learning representations for molecules | 184 | |
| ⚛️📈 Create and analyze chemical microkinetic models built from computational che... | 162 | |
| A Python program to project computed structures along normal modes for Quick Rea... | 126 | |
| Quantum-chemical utility for computing natural orbitals | 121 | |
| 98 | ||
| A plugin for generating SI data from Gaussian output files | 78 | |
| API for parsing, database connection, and property calculations for D3taLES proj... | 75 | |
| A tool for calculating inelastic tunneling spectra | 71 | |
| The landing page for the DRA Saturday Sessions | 60 | |
| Automated Generation of Machine Learning Models of Molecular Potential Energy Su... | 59 | |
| Much more wrap-up version of original pyMCD | 54 |
