digital-chemistry-laboratory / libdlfindLinks
libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
☆22Updated last year
Alternatives and similar repositories for libdlfind
Users that are interested in libdlfind are comparing it to the libraries listed below
Sorting:
- Solvent accessible surface area calculation☆20Updated 10 months ago
- Electronegativity equilibration model for atomic partial charges☆21Updated 2 months ago
- Fast continuum solvation based on domain decomposition☆26Updated 2 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Updated 5 years ago
- Geometrical Counter-Poise Correction☆13Updated last year
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆19Updated 3 years ago
- Tight Binding Machine Learning Toolkit☆45Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23Updated 7 months ago
- Open Source Exascale Quantum Chemistry Software☆30Updated 2 months ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Many-body dispersion library☆59Updated 2 months ago
- Benchmark data for density-functional theory method development.☆18Updated last month
- optking: A molecular geometry optimization program☆26Updated 4 months ago
- Modular computation tool chain library☆20Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated last week
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 5 months ago
- Computational Chemistry Input Generator☆50Updated 3 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated 11 months ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- A modular electronic structure theory code☆21Updated 7 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 9 months ago
- Implementation of a machine learned density functional☆36Updated last year
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 8 months ago