eljost / thermoanalysis
Stand-alone thermochemistry in python for ORCA and Gaussian.
☆31Updated 5 months ago
Alternatives and similar repositories for thermoanalysis:
Users that are interested in thermoanalysis are comparing it to the libraries listed below
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- 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
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆33Updated last month
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Python program for aggregation and reaction☆21Updated 5 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 3 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- ☆26Updated 2 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Computational Chemistry Input Generator☆43Updated 4 months ago
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- Let's benchmark quantum chemistry packages!☆18Updated 4 years ago
- Fast continuum solvation based on domain decomposition☆23Updated this week
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆37Updated 2 weeks ago
- ☆11Updated 10 months ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated 2 weeks ago