Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.
☆11May 22, 2026Updated 4 months ago
Alternatives and similar repositories for qvSZP
Users that are interested in qvSZP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DFTB+ recipes☆11May 27, 2026Updated 4 months ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated last month
- Electronegativity equilibration model for atomic partial charges☆26Updated this week
- ☆20Oct 9, 2026Updated last week
- Open Computational Chemistry in C++☆34Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…☆86Updated this week
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆20Sep 20, 2026Updated 3 weeks ago
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Updated this week
- This is a mirror. Please check our main website on gitlab.☆36Jan 14, 2026Updated 9 months ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆21May 9, 2018Updated 8 years ago
- Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching☆35Aug 28, 2026Updated last month
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆12Oct 13, 2017Updated 9 years ago
- Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables☆39May 17, 2026Updated 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…☆23Sep 24, 2025Updated last year
- 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.
- Tools for performing vibrational analysis on molecular systems.☆21Sep 15, 2023Updated 3 years ago
- The Modular and Open-source Implicit Solvation Toolkit (MOIST): smooth, differentiable molecular cavities, efficient PCMs, pressure (GOST…☆25Updated this week
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆27May 8, 2026Updated 5 months ago
- Compilation of libraries and applications made easy☆10Sep 21, 2026Updated 3 weeks ago
- Draw text along an arbitrary curve in matplotlib, with arc-length positioning and a perpendicular offset.☆79Updated this week
- Modular computation tool chain library☆23Oct 9, 2026Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated this week
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆17Updated this week
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆32Sep 17, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Efficient And Fully Differentiable Extended Tight-Binding☆145Updated this week
- I can't believe it's NonAbelian!☆33Updated this week
- A library for transforming chemical reactions into superimposed reaction (sr) SMILES representations for sequence-based ML tasks.☆14Apr 10, 2026Updated 6 months ago
- FIRECODE: a computational chemistry workflow driver and modular hub☆23Aug 19, 2026Updated 2 months ago
- Code for "Stiefel Flow Matching for Moment-Constrained Structure Elucidation"☆11Apr 20, 2026Updated 5 months ago
- Computational chemistry with free and open source software☆20Feb 2, 2022Updated 4 years ago
- Source code and examples for searching structures using RANGE☆15Aug 26, 2026Updated last month
- The Pyed Piper: Python Power At the Prompt☆21Mar 11, 2025Updated last year
- Light-weight tight-binding framework☆226Updated 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.
- A python package to calculate Myerson values from game theory and use them as explanations for graph neural networks.☆15Sep 19, 2026Updated last month
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 4 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated last year
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13Updated this week
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- Automated calculation of cavity in molecular cages☆28Dec 7, 2025Updated 10 months ago