insilichem / esigen
Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
☆21Updated 6 years ago
Alternatives and similar repositories for esigen:
Users that are interested in esigen are comparing it to the libraries listed below
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 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…☆38Updated last month
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆21Updated 11 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated this week
- MDAnalysis wrapper around Packmol☆30Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 8 months ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- ☆11Updated 10 months ago
- ☆19Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated this week
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago