sTDA-xTB Hamiltonian for ground state
☆24May 19, 2022Updated 3 years ago
Alternatives and similar repositories for xtb4stda
Users that are interested in xtb4stda are comparing it to the libraries listed below
Sorting:
- 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 4 months ago
- Mindless molecule generator in a Python package.☆39Jan 22, 2026Updated last month
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆17Aug 22, 2025Updated 6 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆34Feb 20, 2026Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆42Feb 11, 2026Updated 2 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆103Nov 4, 2025Updated 3 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- This is the repository corresponding to the TS-tools project.☆26Sep 5, 2025Updated 5 months ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 4 months ago
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- AI-enhanced computational chemistry☆136Feb 13, 2026Updated 2 weeks ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Nov 17, 2023Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 3 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆12Jun 30, 2023Updated 2 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated 8 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Nov 6, 2025Updated 3 months ago
- Repository for the tmQMg-L dataset files.☆13Feb 25, 2026Updated last week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- ☆12Nov 9, 2025Updated 3 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Feb 5, 2026Updated 3 weeks ago
- ☆12Sep 9, 2020Updated 5 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 7 months ago
- ☆34Jan 31, 2024Updated 2 years ago
- iRASPA for linux and windows☆36Aug 27, 2024Updated last year
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 2 months ago
- PaDEL ws descriptors engine☆13Jul 3, 2018Updated 7 years ago
- Semiempirical Extended Tight-Binding Program Package☆760Jan 30, 2026Updated last month
- A repository for quantum chemistry basis sets☆187Feb 20, 2026Updated last week
- MOPAC wrapper providing the PM6-ML correction☆21Jul 4, 2025Updated 8 months ago