Library first implementation of the D3 dispersion correction
☆87Aug 20, 2026Updated last week
Alternatives and similar repositories for simple-dftd3
Users that are interested in simple-dftd3 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆228Aug 24, 2026Updated last week
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- DFTB+ general package for performing fast atomistic simulations☆434Aug 21, 2026Updated last week
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 weeks ago
- Modular computation tool chain library☆23Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated last month
- Many-body dispersion library☆66Aug 23, 2026Updated last week
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated last month
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆25Jul 2, 2026Updated last month
- Light-weight tight-binding framework☆220Aug 20, 2026Updated last week
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- Open Orbital Optimizer☆38Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Molecular structure optimizer☆132Jul 18, 2026Updated last month
- MultiResolution Chemistry☆44Jul 15, 2026Updated last month
- Reusable DFT Grids for the Masses☆19Jun 11, 2026Updated 2 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Aug 17, 2026Updated last week
- Basic programs for generating Slater-Koster files for the DFTB-method☆31Feb 6, 2025Updated last year
- Molecular Orbital PACkage☆186Aug 10, 2026Updated 2 weeks ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Updated this week
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 9 months ago
- Geometry optimization code that includes the TRIC coordinate system☆228Jul 19, 2026Updated last month
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆30Updated this week
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Semiempirical Extended Tight-Binding Program Package☆837Aug 17, 2026Updated last week
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 5 months ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 6 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆51Aug 10, 2026Updated 2 weeks ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- Benchmark data for density-functional theory method development.☆20Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆265Jun 9, 2026Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 8 months ago
- Combining Psi4 and Numpy for education and development.☆399Jan 8, 2024Updated 2 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 2 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆400Aug 22, 2026Updated last week
- Numerical integration grid for molecules.☆51Aug 17, 2026Updated last week
- ☆77Jun 17, 2026Updated 2 months ago