Laboratory for Computational Molecular Design

cell2mol

EquiReact

Q-stack

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

volcanic

A program to automatically generate volcano plots for catalysis.

molecular_data_explorer

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

NaviCat

A platform for catalyst discovery

MLKRR

Code for the Metric Learning for Kernel Ridge Regression algorithm

mikimo

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

NaviCatGA

A flexible Genetic Algorithm Optimizer for the NaviCat project.

marc

A tool to select a subset of most representative conformers from a large conformational ensemble.

MORESIM

Modular Replica Exchange Simulator

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

cibo

EPSim

Energy Profile Similarity Maps

FORMED_ML

Machine learning models for the FORMED database and downstream tasks.

SPAHM-RHO

b2r2-reaction-rep

B2R2 Reaction Representation

benchmark-barrier-learning

Benchmarking reaction representations for the learning of reaction barriers

molassembler_script

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

reaction-representation

rafbl

reply-physics-reactions

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

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.

Local_Kernel_Regression

MD-NNP-tutorial

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

mlr_organocatalyst_fragments

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

spock

Empirical Volcano Plot fitting tool

tools-cell2mol

A tools-barebone setting of cell2mol fro the materialscoud.

ucGA

Uncertainty-Controlled Genetic Algorithm

xtb_ase_io_calculator

ASE I/O calculator child class for the xTB code of Grimme and coworkers.