Learning Matter @ MIT

Coarse-Graining-Auto-encoders

Deep-Drug-Coder

Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks

Zeolite-Graph-Similarity

Code for the article "Graph similarity drives zeolite diffusionless transformations and intergrowth"

gulpy

Python interface for the General Utility Lattice Program (GULP)

T-NFF

Temperature transferable dual graph convolutional neural network for coarse grained molecular dynamics simulations.

MLElectrolytes

DFT Electrolyte dataset

Zeolite-Binding-Benchmark

Data for the article "Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites"

Zeolite-Repurposing-Templates

Code to reproduce the plots from the paper "Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining"