CP2K containers
☆17Aug 19, 2025Updated 6 months ago
Alternatives and similar repositories for cp2k-containers
Users that are interested in cp2k-containers are comparing it to the libraries listed below
Sorting:
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 4 months ago
- ☆15Oct 9, 2025Updated 4 months ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Molecular frequency-dependent response properties for arbitrary operators☆11Updated this week
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Aug 20, 2024Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- python enhancements of ase.calculators.vasp☆28Jun 3, 2016Updated 9 years ago
- pent Extracts Numerical Text -- Mini-language driven parser for structured numerical data in text☆20Oct 28, 2019Updated 6 years ago
- 📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution func…☆33Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated this week
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 6 months ago
- Massively parallel hybrid particle-field molecular dynamics in Python.☆30Sep 6, 2024Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- The MOF website for property prediction and community engagement.☆38Oct 24, 2025Updated 4 months ago
- TREKIS-3: Time-Resolved Electron Kinetics in SHI-Irradiated Solids☆11Oct 11, 2025Updated 4 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- Grid Generation☆11Mar 7, 2024Updated last year
- ParaAntiProt: Paratope Prediction Using Antibody and Protein Language Models☆10Jul 16, 2024Updated last year
- Pseudopotential converter from upf to psp8☆11Jan 25, 2023Updated 3 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Feb 10, 2026Updated 3 weeks ago
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13Feb 24, 2026Updated last week
- ☆14Dec 2, 2024Updated last year
- SLURM Installer☆41Mar 6, 2025Updated last year
- adcc: Seamlessly connect your program to ADC☆39Updated this week
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆17Updated this week
- Fast implementation of Gradient Boosting Machine (GBM) training algorithm.☆10Aug 26, 2019Updated 6 years ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Feb 8, 2026Updated 3 weeks ago
- nanobody melting temperature prediction using protein embeddings☆11Feb 24, 2025Updated last year
- Core-Level Spectroscopy Simulations in Python☆42Jan 16, 2025Updated last year
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- Deep Neural Networks for Python☆10Sep 22, 2015Updated 10 years ago
- HemoPI2: Prediction of hemolytic activity of peptides against mammalian RBCs☆13Feb 10, 2025Updated last year
- Generator of polynomial machine learning potentials☆19Updated this week
- ☆12Apr 8, 2025Updated 10 months ago
- gammcor code☆11Sep 25, 2025Updated 5 months ago
- Protein scoring and sampling of 'Combinatorial Variant Effects from Structure' (CoVES)☆11Jan 5, 2024Updated 2 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 3 weeks ago
- Prepare topology and coordinate file for CG models in Genesis.☆13Jul 3, 2025Updated 8 months ago
- ☆17May 15, 2025Updated 9 months ago