Multipurpose ab initio MD program.
☆12Aug 1, 2026Updated last week
Alternatives and similar repositories for ABIN
Users that are interested in ABIN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Updated this week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆26Jan 4, 2026Updated 7 months ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 4 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- 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.
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 5 years ago
- gammcor code☆11Mar 10, 2026Updated 4 months ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆22Jun 19, 2026Updated last month
- General Reference Configuration Interaction package☆17Updated this week
- Repository for all summer program related programs☆48Jul 24, 2026Updated 2 weeks ago
- ☆37Jan 31, 2024Updated 2 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆20Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆80May 23, 2025Updated last year
- Electronic structure code for molecules and clusters☆37May 9, 2026Updated 3 months ago
- 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.
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 11 months ago
- Python module for VPT2 calculations using Psi4 and QCEngine.☆20May 16, 2026Updated 2 months ago
- A python module for manipulating cartesian and internal coordinates.☆88Updated this week
- optking: A molecular geometry optimization program☆27Jun 1, 2026Updated 2 months ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 3 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- CP2K binaries for 32/64 bit Windows☆31Jan 12, 2026Updated 6 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆54Jun 25, 2026Updated last month
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- The Input Generator for Forgetful Chemists 🤓☆16Aug 3, 2025Updated last year
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- Molecular frequency-dependent response properties for arbitrary operators☆12Updated this week
- A Gitter client API in Python☆10Jul 6, 2017Updated 9 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆52Updated this week
- Pythonic electronic structure theory.☆23Jul 24, 2026Updated 2 weeks ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last month
- Semiemperical quasiharmonic thermal elasticity☆22Dec 10, 2025Updated 7 months ago
- Crsytal simulation tools☆10Updated 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.
- Scripts for using pymol together with quantum chemistry programs☆18May 26, 2026Updated 2 months ago
- D3Q + thermal2☆30Jun 8, 2026Updated 2 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆77Jun 1, 2026Updated 2 months ago
- Embedding module for VASP and tools for its use.☆11Jul 1, 2026Updated last month
- This repository is for the ongoing development of educational/demonstration software for use in chemistry classes.☆10Jan 7, 2015Updated 11 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated 2 months ago