GitHub topics: dftbplus
molssi-seamm/dftbplus_step
A plug-in for DFTB+ in a SEAMM flowchart
Language: Python - Size: 48.8 MB - Last synced at: 2 days ago - Pushed at: about 2 months ago - Stars: 2 - Forks: 2
dftbplus/recipes
DFTB+ recipes
Size: 7.11 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 10 - Forks: 24
shuangjiezhao/dftb_lattice_opt_tool
Tool for batch jobs on DFTB+
Language: Python - Size: 11.7 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0
grimme-lab/gbsa-parameters
Parameter files for the GBSA implicit solvation model
Language: Awk - Size: 63.5 KB - Last synced at: about 1 month ago - Pushed at: about 4 years ago - Stars: 3 - Forks: 1
hbar-team/SPyCCI
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
Language: Python - Size: 46.1 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 2
GES-compchem/GES-comp-echem
A python-based engine for computational chemistry calculations
Language: Python - Size: 42.9 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 3
faustival/crewp
CrewP is creeping with IO of computational electronic structure packages.
Language: Python - Size: 187 KB - Last synced at: about 2 years ago - Pushed at: about 4 years ago - Stars: 1 - Forks: 2
dftbplus/develguide
DFTB+ developer guide
Size: 80.1 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 5