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 10 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated 2 weeks ago
- MultiResolution Chemistry☆34Updated this week
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆50Updated this week
- ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials☆49Updated 2 weeks ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- ☆21Updated this week
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Open Source Exascale Quantum Chemistry Software☆28Updated this week
- WEST code☆24Updated last month
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- A modular electronic structure theory code☆21Updated 7 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 10 months ago
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- A modern C++ library for high-performance configuration interaction methods☆18Updated 2 months ago
- A poor man's density functional theory program☆13Updated 10 months ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 10 months ago
- Program for Molecular Fock Dirac calculations☆12Updated 5 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 5 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated 2 months ago
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Updated last week
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- GMTKN test sets in python☆11Updated 3 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆20Updated 11 months ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated last week
- Reusable DFT Grids for the Masses☆16Updated last week
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- Ab initio electronic structure beyond density function theory☆18Updated last week