dftd3 / simple-dftd3Links
Library first implementation of the D3 dispersion correction
☆67Updated 3 months ago
Alternatives and similar repositories for simple-dftd3
Users that are interested in simple-dftd3 are comparing it to the libraries listed below
Sorting:
- Many-body dispersion library☆55Updated 10 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆40Updated last week
- ASE density-functional tight-binding calculator☆67Updated 6 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Molecular structure optimizer☆124Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 2 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated 2 years ago
- ☆38Updated 6 years ago
- python library for atomistic machine learning☆84Updated last month
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated last month
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆111Updated last month
- Tools to interface ChIMES with various external codes.☆22Updated 2 months ago
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 4 months ago
- Numerical integration grid for molecules.☆50Updated 9 months ago
- ☆44Updated last week
- optking: A molecular geometry optimization program☆23Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated 2 months ago
- Basis set optimization library for quantum chemistry☆35Updated last month
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆38Updated 2 months ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated 2 weeks ago
- The source of the votca-csg and xtp packages☆52Updated last week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago