DFTB+ recipes
☆11May 27, 2026Updated 5 months ago
Alternatives and similar repositories for recipes
Users that are interested in recipes are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Multipurpose ab initio MD program.☆15Updated this week
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.☆11May 22, 2026Updated 5 months ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 7 months ago
- The main branch of the Pyxaid code☆12May 12, 2017Updated 9 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆12Updated this week
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated 2 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆31Feb 6, 2025Updated last year
- 🚀 To step up in Quantum Computing, Here is a toolkit implementing fundamental quantum algorithms using IBM's Qiskit framework. Features …☆13Jan 6, 2025Updated last year
- Folder synchroniser: Automatically copies updated files from source folder to destination folder for backup purposes. Provides also autom…☆17Jan 5, 2026Updated 10 months ago
- Optimize classical force field parameters against reference data☆12Updated this week
- Scaling Density Functional Theory with Gaussian Splatting☆16Oct 17, 2026Updated 2 weeks ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆25Oct 14, 2026Updated 3 weeks ago
- DynEMol: tools for studying Excited State Dynamics of Electrons in Molecules☆11Oct 10, 2026Updated 3 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- NumPy-based constrained Dynamic Time Warping (cDTW) module☆11Nov 25, 2014Updated 11 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- ☆11Updated this week
- Workflow for CONNectivity preserving Geometry Optimization☆12Sep 2, 2021Updated 5 years ago
- Atomistic Line Graph Neural Networks https://arxiv.org/abs/2609.19487 https://atomgptlab.github.io/alignn/ https://atomgpt.org/alignn☆14Updated this week
- Python package to handle Avantes Raw8 files☆15Feb 9, 2024Updated 2 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆25Apr 6, 2024Updated 2 years ago
- QUESTDB: A Database of Highly-Accurate Excitation Energies☆31Jul 30, 2026Updated 3 months ago
- SALMON 2.0.0 Development Repository☆18Updated 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.
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- Application for backup / Приложение для создания резервных копий☆19Jul 3, 2026Updated 4 months ago
- Plots IR spectra from from ORCA output files☆23May 9, 2026Updated 5 months ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 years ago
- A Python package to generate collaborator info for NSF COA or DOE collaborator forms☆14Jul 20, 2026Updated 3 months ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 8 months ago
- python workflow toolkit☆42Aug 22, 2026Updated 2 months ago
- ☆17May 6, 2026Updated 6 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆29Mar 5, 2023Updated 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.
- ☆27Oct 12, 2026Updated 3 weeks ago
- A package for quantum-classical modeling.☆16Updated this week
- The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…☆87Updated this week
- Repository for SwingJS Project☆15Jun 16, 2017Updated 9 years ago
- Python-based real-space Kohn-Sham DFT accelerated by machine-learned charge density (J. Comput. Chem.)☆18Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆230Oct 30, 2026Updated last week
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago