This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
☆55Jul 8, 2026Updated 2 weeks ago
Alternatives and similar repositories for orca-external-tools
Users that are interested in orca-external-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ORCA Python Interface☆181Jul 14, 2026Updated last week
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆22Jul 12, 2026Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆200May 14, 2026Updated 2 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆30Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆118Nov 4, 2025Updated 8 months ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated 3 weeks ago
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆93Jul 1, 2026Updated 3 weeks ago
- Similarity pruning engine for conformational ensembles☆22Apr 28, 2026Updated 2 months ago
- A wrapper to run xtb inside Gaussian.☆29Aug 18, 2020Updated 5 years ago
- A python package for efficient conformer sampling for transition states☆25Jun 10, 2026Updated last month
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆52Mar 27, 2026Updated 3 months ago
- Python package for automated transition metal complex conformer generation☆24Dec 4, 2025Updated 7 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 6 months ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆36Apr 23, 2026Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆168Jul 13, 2026Updated last week
- A Terminal Molecular Viewer Based on Unicode☆144May 10, 2026Updated 2 months ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Gold-Standard Chemical Database 138 (GSCDB138)☆40Jul 12, 2026Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆135Updated this week
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆17Nov 6, 2025Updated 8 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆22Jun 22, 2026Updated last month
- ☆19Jul 25, 2022Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 4 years ago
- Modular computation tool chain library☆23Updated this week
- I can't believe it's NonAbelian!☆33Updated this week
- A python-solver for Tanabe-Sugano and energy-correlation diagrams☆20Updated this week
- Light-weight tight-binding framework☆212Updated this week
- Resources for teaching quantum chemistry courses in Bonn☆42Updated this week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆25Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Python package for the creation of publication-quality reaction energy diagrams with Matplotlib.☆86Jul 11, 2026Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆222Updated this week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 6 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆337Jun 16, 2026Updated last month
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆51Updated this week
- Dyson equation solvers for Green's function methods☆12Jul 6, 2026Updated 2 weeks ago