llnl / TopoMSLinks
Topological Analysis for Molecular Systems
☆17Updated 6 years ago
Alternatives and similar repositories for TopoMS
Users that are interested in TopoMS are comparing it to the libraries listed below
Sorting:
- Matlab Simulation Package for Ab-initio Real-space Calculations☆28Updated 2 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Updated this week
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated last week
- Massively parallel software for quantum chemistry calculations☆18Updated 3 years ago
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Updated 4 months ago
- A modern C++ library for high-performance configuration interaction methods☆19Updated 3 months ago
- SPMS table of pseudopotentials☆21Updated 3 years ago
- D3Q + thermal2☆26Updated 2 months ago
- ☆22Updated last month
- MultiResolution Chemistry☆40Updated this week
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- GMTKN test sets in python☆11Updated 4 years ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated 2 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last month
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆17Updated last week
- Ab initio electronic structure beyond density function theory☆29Updated last week
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated last week
- A poor man's density functional theory program☆14Updated 2 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Updated 5 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated 2 years ago
- Program for Molecular Fock Dirac calculations☆12Updated 5 years ago
- Library for Green’s function based electronic structure theory calculations☆28Updated 2 months ago
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆35Updated last week
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- WEST code☆31Updated 6 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Open Source Exascale Quantum Chemistry Software☆30Updated 2 months ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago