digital-chemistry-laboratory / libdlfind
libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
☆17Updated last year
Alternatives and similar repositories for libdlfind:
Users that are interested in libdlfind are comparing it to the libraries listed below
- Computational Chemistry Input Generator☆43Updated 5 months ago
- Geometrical Counter-Poise Correction☆11Updated 4 months ago
- Electronegativity equilibration model for atomic partial charges☆18Updated this week
- Library version of S. Grimmes DFTD3 code.☆11Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆37Updated this week
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆31Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated last week
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- Solvent accessible surface area calculation☆17Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆22Updated last week
- optking: A molecular geometry optimization program☆23Updated last month
- Resources for teaching quantum chemistry courses in Bonn☆37Updated this week
- Python program for aggregation and reaction☆21Updated 6 months ago
- Fast continuum solvation based on domain decomposition☆23Updated 2 weeks ago
- MultiResolution Chemistry☆31Updated this week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 4 years ago
- Nudged-Elastic Band implementation in python☆24Updated 8 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 2 months ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆22Updated 2 years ago
- An API for the Polarizable Continuum Model☆33Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Curatable database for experimental and theoretical data on solid materials.☆13Updated 2 months ago
- ☆13Updated 7 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 11 months ago