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azo-xcite-tools

Code to support the paper: S. Vela, A. Fabrizio, K. R. Briling, and C. Corminboeuf, “Machine-Learning the Transition Density of the Productive Excited States of Azo-dyes”, J. Phys. Chem. Lett. 2021, 5957–5962.

b2r2-reaction-rep

B2R2 Reaction Representation

bdml4chem

benchmark-barrier-learning

Benchmarking reaction representations for the learning of reaction barriers

cell2mol

cibo

epsim

Energy Profile Similarity Maps

equireact

fb-ecda

Fragment decomposition analysis tool for electronic coupling in charge transfer process of organic semiconductors

formed_ml

Machine learning models for the FORMED database and downstream tasks.

intro-to-qml

Introduction to QML representations, both how they are constructed and how to generate them using the qmlcode.

local_kernel_regression

md-nnp-tutorial

Introductory tutorial explaining how to train and use Behler-Parrinello NNPs in advanced molecular dynamics of complex systems

mikimo

A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.

mlkrr

Code for the Metric Learning for Kernel Ridge Regression algorithm

mlr_organocatalyst_fragments

Python scripts for MLR regression fitting accompanying the paper "Harvesting the Fragment-Based Nature of Bifunctional Organocatalysts to Enhance Their Activity".

molassembler_script

Using the Molassembler python API to generate an ensemble of TS guesses from a template.

molecular_data_explorer

Python script to create a web app with Dash to visualize molecular data and molecular geometries

moresim

Modular Replica Exchange Simulator

navicat

A platform for catalyst discovery

navicatga

A flexible Genetic Algorithm Optimizer for the NaviCat project.

otpd-basis

Code to support the paper: A. Fabrizio, K. R. Briling, D. D. Girardier, and C. Corminboeuf, “Learning on-top: regressing the on-top pair density for real-space visualization of electron correlation”, J. Chem. Phys. 153, 204111 (2020)

q-stack

Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)

rafbl

reaction-representation

reply-physics-reactions

Code to accompany the reply to comment on "Physics-based representations for machine learning properties of chemical reactions".

rho-decomposition

Code to support the paper: A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, and C. Corminboeuf, “Electron density learning of non-covalent systems”, Chem. Sci. 10, 9492 (2019)

spahm

Code to support the paper: A. Fabrizio, K. R. Briling, and C. Corminboeuf, “SPAHM: the Spectrum of Approximated Hamiltonian Matrices representations”, Digital Discovery, 2022, 1, 286–294

spahm-rho

tools-cell2mol

A tools-barebone setting of cell2mol fro the materialscoud.