Stand-alone thermochemistry in python for ORCA and Gaussian.
☆34Oct 21, 2024Updated last year
Alternatives and similar repositories for thermoanalysis
Users that are interested in thermoanalysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated last month
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆159Feb 23, 2026Updated last month
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 6 months ago
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated 2 months ago
- A lightweight, 3D molecular viewer for JavaScript and PureScript applications.☆21Mar 5, 2023Updated 3 years ago
- Molecular Orbital PACkage☆171Apr 5, 2026Updated last week
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated last month
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 2 months ago
- Ab Initio Energies☆10Nov 22, 2025Updated 4 months ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 6 years ago
- Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections☆15Dec 3, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆92Sep 15, 2022Updated 3 years ago
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 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…☆51Oct 15, 2025Updated 5 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Mar 22, 2026Updated 2 weeks ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 2 months ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last week
- The core of the SEAMM environment and graphical interface.☆15Mar 19, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- IQmol is an open source molecular editor and visualization package☆108Dec 15, 2022Updated 3 years ago
- ☆22Jan 16, 2026Updated 2 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆21Sep 18, 2021Updated 4 years ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Dec 28, 2023Updated 2 years ago
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 2 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- An MPO-based DMRG code for Quantum Chemistry☆13Jul 11, 2018Updated 7 years ago
- Plots IR spectra from from ORCA output files☆22Oct 2, 2024Updated last year
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 5 years ago
- Computational chemistry with free and open source software☆19Feb 2, 2022Updated 4 years ago
- AI-enhanced computational chemistry☆140Mar 9, 2026Updated last month
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year