Laboratory for Computational Molecular Design (@lcmd-epfl)
Guthub

lcmd-epfl

Twitter logo Share LinkedIn logo Share Facebook logo Share

Top repositories

1

EquiReact

18
star
2

cell2mol

Python
16
star
3

volcanic

A program to automatically generate volcano plots for catalysis.
Python
11
star
4

NaviCat

A platform for catalyst discovery
9
star
5

Q-stack

Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
Python
9
star
6

molecular_data_explorer

Python script to create a web app with Dash to visualize molecular data and molecular geometries
Python
8
star
7

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)
Python
7
star
8

mikimo

A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
Python
7
star
9

NaviCatGA

A flexible Genetic Algorithm Optimizer for the NaviCat project.
Python
6
star
10

MLKRR

Code for the Metric Learning for Kernel Ridge Regression algorithm
6
star
11

marc

A tool to select a subset of most representative conformers from a large conformational ensemble.
Python
5
star
12

BDML4Chem

Jupyter Notebook
5
star
13

intro-to-qml

Introduction to QML representations, both how they are constructed and how to generate them using the qmlcode.
Jupyter Notebook
5
star
14

MORESIM

Modular Replica Exchange Simulator
Python
4
star
15

FORMED_ML

Machine learning models for the FORMED database and downstream tasks.
Jupyter Notebook
4
star
16

EPSim

Energy Profile Similarity Maps
Python
4
star
17

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
Python
4
star
18

cibo

Python
4
star
19

FB-ECDA

Fragment decomposition analysis tool for electronic coupling in charge transfer process of organic semiconductors
Python
3
star
20

b2r2-reaction-rep

Jupyter Notebook
2
star
21

reaction-representation

Jupyter Notebook
2
star
22

rafbl

Python
1
star
23

molassembler_script

Using the Molassembler python API to generate an ensemble of TS guesses from a template.
Python
1
star
24

benchmark-barrier-learning

Benchmarking reaction representations for the learning of reaction barriers
Python
1
star
25

reply-physics-reactions

Code to accompany the reply to comment on "Physics-based representations for machine learning properties of chemical reactions".
Python
1
star
26

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)
Python
1
star
27

ILPSelect

Python
1
star