chem-neb-barrier
learningmatter-mit
Calculate activation barrier using Nudged Elastic Band (NEB) method with MLIPs.
Chemistry · MaterialsClaude Code
161GitHub
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chem-docking-void
learningmatter-mit
Dock small-molecule guests into a porous host material using the VOID library (Voronoi Clustering), generating multiple 3D conformers with RDKit and ranking generated co…
Materials · ChemistryClaude Code
161GitHub
chem-db-qmof
learningmatter-mit
Query the Quantum MOF (QMOF) database via Materials Project's MPContribs platform for DFT-computed properties (bandgap) and optimized crystal structures of Metal-Organic…
Materials · ChemistryClaude Code
161GitHub
chem-sorption-relax
learningmatter-mit
Prepares supercells for porous frameworks based on minimum interplanar distance and relaxes them using standard MLIP relaxation tools.
Materials · ChemistryClaude Code
161GitHub
chem-sorption-gcmc
learningmatter-mit
Calculates gas adsorption isotherms via BVT/GCMC Monte Carlo simulations in a porous framework using MLIP.
Materials · ChemistryClaude Code
161GitHub
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