sTDA-xTB Hamiltonian for ground state
☆26Aug 11, 2026Updated 2 months ago
Alternatives and similar repositories for xtb4stda
Users that are interested in xtb4stda are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆59Aug 14, 2026Updated 2 months ago
- A practical GUI for quantum-chemical computations (from .CIF file to ESP, NCI, and QTAIM plots in a few clicks).☆24Oct 20, 2026Updated 2 weeks ago
- energetic sorting of conformer rotamer ensembles☆11Sep 12, 2022Updated 4 years ago
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 4 years ago
- Input geometries and scripts for the paper Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Po…☆12May 2, 2026Updated 6 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.
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆38Sep 23, 2026Updated last month
- Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.☆12Jul 7, 2026Updated 3 months ago
- LED Analysis Wizard☆11Mar 20, 2026Updated 7 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆212May 14, 2026Updated 5 months ago
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- ☆17Mar 6, 2026Updated 7 months ago
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated last year
- Mindless molecule generator in a Python package.☆44Jan 22, 2026Updated 9 months ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆22Jun 19, 2026Updated 4 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆125Nov 4, 2025Updated 11 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆38Jun 16, 2026Updated 4 months ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆148Oct 23, 2026Updated last week
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆48May 21, 2026Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆87Updated this week
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated last month
- Semiempirical Extended Tight-Binding Program Package☆877Updated this week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆361Jun 16, 2026Updated 4 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- simple ML tool☆14Jul 9, 2024Updated 2 years ago
- ☆18Feb 20, 2024Updated 2 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆21Aug 25, 2021Updated 5 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆64Updated this week
- ☆36Sep 24, 2026Updated last month
- Perl tools for automating routine tasks encountered when running quantum chemistry computations.☆10Jan 12, 2021Updated 5 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆54Mar 27, 2026Updated 7 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Light-weight tight-binding framework☆226Updated this week
- PaDEL ws descriptors engine☆14Jul 3, 2018Updated 8 years ago
- Code for "Stiefel Flow Matching for Moment-Constrained Structure Elucidation"☆11Apr 20, 2026Updated 6 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆63Oct 22, 2026Updated last week
- AI-enhanced computational chemistry☆168Updated this week
- ☆73Jul 9, 2026Updated 3 months ago
- Python package for automated transition metal complex conformer generation☆26Dec 4, 2025Updated 10 months ago