MTAP Research Group's repositories
data-repository
Simulation data, analysis notebook, and codes to reproduce our work
materials_studio_scripts
A collection of perl scripts for Materials Studio for periodic structures
simulation-input-files-that-works
Repository of simulation input files that works
MLforMaterials
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
SESAMI_web
The interface to the SESAMI analysis tools
applied-ai-for-materials
Course materials for "Applied AI for Materials Science and Engineering"
CBE30338
Chemical Process Control
dmol-book
Deep learning for molecules and materials book (Korean translation)
SESAMI_GUI
The interface to the SESAMI analysis tools
machine-learning-intro
Notebooks used to introduce scientists to machine learning
Markdowns
RStudio Markdowns about R, Math, Stats, and ML
math-methods-chemical-engineering
Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter notebooks
mpn_charges
predicting charges on MOF atoms via a message passing MOFs
openjournals-draft-action
Experimental GitHub Action
PapersBot
Read journal RSS feeds and tweet selected entries
PoreMatMod.jl
a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent crystal for a query fragment, then align and install a replacement fragment in its place.