benlabs / sassena
Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers
☆15Updated 8 years ago
Related projects ⓘ
Alternatives and complementary repositories for sassena
- ScaFaCoS library for Fast Coulomb Solvers☆27Updated 2 years ago
- A tool for performing post-processing of lammps log files☆13Updated 3 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆47Updated this week
- MultiResolution Chemistry☆30Updated 2 weeks ago
- Python framework for generating and validating pseudo potentials☆41Updated last year
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆36Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆39Updated 6 months ago
- MultiResolution Computation Program Package☆12Updated last month
- Automatically exported from code.google.com/p/elba-lammps☆19Updated 8 years ago
- Developer repository for the LATTE code☆40Updated 11 months ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- A module for ASE for elastic constants calculation.☆35Updated 3 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆15Updated 2 years ago
- The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and …☆31Updated last year
- Library first implementation of the D3 dispersion correction☆55Updated last week
- ☆17Updated 2 weeks ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated 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…☆30Updated last year
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Updated 7 years ago
- A poor man's density functional theory program☆13Updated 3 weeks ago
- Density Functional Theory in real space, for atoms, LDA and LSDA☆27Updated 8 months ago
- QE-GIPAW for Quantum-Espresso (official repository)☆32Updated 2 weeks ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆84Updated 6 months ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- ERKALE -- HF/DFT from Hel☆47Updated 4 months ago
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆16Updated 6 years ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆65Updated 2 weeks ago
- A VMD molfile plugin reader for HOOMD-blue GSD files.☆15Updated last week
- Library version of S. Grimmes DFTD3 code.☆11Updated 2 years ago
- C++ and Python library for Polarizable Embedding☆22Updated 3 months ago