mlund / coulombgaloreLinks
C++ Library for Electrostatics
☆16Updated 10 months ago
Alternatives and similar repositories for coulombgalore
Users that are interested in coulombgalore are comparing it to the libraries listed below
Sorting:
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 2 months ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- Numerical integration grid for molecules.☆50Updated last week
- A simple cube file viewer based on pythreejs☆24Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Many-body dispersion library☆56Updated 11 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆73Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Implementation of a machine learned density functional☆35Updated last year
- Learning Machine Learning☆14Updated 2 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 5 months ago
- optking: A molecular geometry optimization program☆23Updated 2 weeks ago
- Library first implementation of the D3 dispersion correction☆70Updated last week
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆25Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 11 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- Tight Binding Machine Learning Toolkit☆44Updated last week
- Computational Chemistry Input Generator☆48Updated 9 months ago
- Training Neural Network potentials through customizable routines in JAX.☆46Updated last month
- ☆86Updated last year
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- Fast continuum solvation based on domain decomposition☆24Updated 3 weeks ago
- A Python script for rendering cube files generated by Psi4☆19Updated 5 months ago
- Computing representations for atomistic machine learning☆73Updated last week
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated 6 months ago
- Open Source Exascale Computational Chemistry Software☆27Updated 3 weeks ago
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago