matthewghgriffiths / fastoverlap
Algorithms for fast alignment of structures in finite and periodic systems.
☆11Updated 2 years ago
Related projects: ⓘ
- Benchmark data for density-functional theory method development.☆13Updated this week
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆16Updated 5 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆15Updated 2 years ago
- A modular electronic structure theory code☆20Updated 6 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated 3 weeks ago
- A package for density functional approximation using machine learning.☆23Updated 4 years ago
- ☆20Updated 5 years ago
- Electronegativity equilibration model for atomic partial charges☆12Updated 3 weeks ago
- Tight Binding Machine Learning Toolkit☆35Updated last month
- MAterials Simulation Toolkit for use with pymatgen☆17Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- Curatable database for experimental and theoretical data on solid materials.☆12Updated this week
- This is a mirror. Please check our main website on gitlab.☆22Updated last week
- OpenRSP: open-ended response theory.☆16Updated 4 years ago
- Implementation of a machine learned density functional☆33Updated 3 months ago
- ☆30Updated 4 years ago
- Fast computation of a gaussian and its derivative on a grid.☆29Updated 4 months ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆22Updated 2 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated 9 months ago
- Learning free energy landscapes using artificial neural networks☆13Updated 6 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆24Updated 3 weeks ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆10Updated 3 months ago
- An API for the Polarizable Continuum Model☆32Updated last year
- A Basic Symmetry Module (Python)☆15Updated 2 months ago
- ☆36Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆28Updated last month
- optking: A molecular geometry optimization program☆20Updated 3 weeks ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆33Updated 5 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆22Updated 2 years ago
- Topological Analysis for Molecular Systems☆17Updated 5 years ago