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NWChem
No analysis available
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
Mostly written in language not available
Licenses:
ecl2
CP2K
Analyzed 1 day ago
CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) and classical pair and
GPAW
Analyzed about 6 hours ago
GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or atom-centered basis-functions.
Licenses:
gpl3_or_l...
iFit
Analyzed about 16 hours ago
The iFit library (pronounce [eye-fit]) is a set of methods to load, analyze, plot, fit and optimize models, and export results. iFit is based on Matlab, but can also be launched without Matlab license (stand-alone version). It does not currently include advanced graphical user interfaces (GUI), but
matador-db
M
No analysis available
matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery electrode materials.
Mostly written in language not available
Licenses:
mit
DFTAtomCompPhys
D
Analyzed 1 day ago
Density Functional Theory in real space, for atoms
Licenses:
gpl3_or_l...