Multipurpose ab initio MD program.
☆12Jan 1, 2026Updated last month
Alternatives and similar repositories for ABIN
Users that are interested in ABIN are comparing it to the libraries listed below
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆37Feb 10, 2026Updated 2 weeks ago
- Wave-function analysis tool library☆27Oct 7, 2024Updated last year
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Dec 1, 2025Updated 2 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Jan 4, 2026Updated last month
- Semiemperical quasiharmonic thermal elasticity☆21Dec 10, 2025Updated 2 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆20Jun 1, 2021Updated 4 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- gammcor code☆11Sep 25, 2025Updated 5 months ago
- Repository for all summer program related programs☆47Aug 11, 2025Updated 6 months ago
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 5 months ago
- D3Q + thermal2☆26Nov 3, 2025Updated 3 months ago
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 6 months ago
- A framework to treat strongly correlated materials using beyond-DFT methods☆25Dec 1, 2020Updated 5 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Jun 5, 2024Updated last year
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆16Jan 23, 2026Updated last month
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- ☆13Feb 14, 2025Updated last year
- General Reference Configuration Interaction package☆14Updated this week
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- Molecular frequency-dependent response properties for arbitrary operators☆11Updated this week
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Feb 11, 2026Updated 2 weeks ago
- CP2K binaries for 32/64 bit Windows☆30Jan 12, 2026Updated last month
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- Crsytal simulation tools☆10Updated this week
- ☆34Jan 31, 2024Updated 2 years ago