chem-bond-dissociation
learningmatter-mit
Calculate homolytic and heterolytic bond dissociation energies (BDEs) for all single bonds in a molecule using MLIPs with RDKit fragmentation.
ChemistryClaude Code
161GitHub
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Results · “chemistry”
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chem-solution-md
learningmatter-mit
Set up and run molecular dynamics simulations of molecules in explicit solvent boxes using Packmol for box construction and MLIPs for dynamics.
ChemistryClaude Code
161GitHub
chem-neb-barrier
learningmatter-mit
Calculate activation barrier using Nudged Elastic Band (NEB) method with MLIPs.
Chemistry · MaterialsClaude Code
161GitHub
chem-similarity-search
learningmatter-mit
Find structurally similar chemical compounds using PubChem's 2D fast similarity engine via the PUG-REST API.
Chemistry · Drug DiscoveryClaude Code
161GitHub
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-conformer-search
learningmatter-mit
Generate molecular conformers with RDKit ETKDG, relax with MLIPs, and rank by energy with Boltzmann weighting.
ChemistryClaude Code
161GitHub
chem-dft-orca-optimization
learningmatter-mit
Run DFT geometry optimization (minimization or TS search) on a molecular structure using ORCA via SCINE/ReaDuct wrapper.
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-nmr-predict
learningmatter-mit
Predict 1H NMR spectra from SMILES strings via NMRdb.org SPINUS neural network prediction and nmrsim quantum mechanical spin simulation.
ChemistryClaude Code
161GitHub
chem-irc-verification
learningmatter-mit
Verify non-periodic molecular TS connectivity with forward/reverse IRC using endpoint connectivity and RMSD checks.
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-nmr-analysis
learningmatter-mit
Scripts for Wasserstein deconvolution of 1H NMR mixture spectra against reference spectra, reaction product prediction, time-series kinetics, and spectral plotting.
ChemistryClaude Code
161GitHub
chem-hazard-toxicity
learningmatter-mit
Extract explicit safety warnings, GHS classifications, LD50 toxicity profiles, and acute oral toxicity triage from PubChem PUG VIEW.
Chemistry · Drug DiscoveryClaude Code
161GitHub
chem-dft-orca-advanced-calculation
learningmatter-mit
Write and run custom ORCA input files for advanced electronic structure methods or settings not available through the SCINE wrapper, including multi-reference methods, e…
ChemistryClaude Code
161GitHub
chem-react-ot
learningmatter-mit
Generate transition state structures for chemical reactions using React-OT.
ChemistryClaude Code
161GitHub
chem-msms-predict
learningmatter-mit
Predict LC-MS/MS (MS2, tandem mass spectra) from SMILES via ICEBERG, a two-stage deep neural network. Outputs predicted m/z vs intensity spectrum, fragment ion SMILES, a…
Chemistry · Drug DiscoveryClaude Code
161GitHub
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