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Repository Details

Webpages for the code repositories of the Laboratory of Computational Science and Modelling @ EPFL

More Repositories

1

chemiscope

An interactive structure/property explorer for materials and molecules
TypeScript
128
star
2

librascal

A scalable and versatile library to generate representations for atomic-scale learning
C++
80
star
3

sphericart

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
C++
64
star
4

metatensor

Self-describing sparse tensor data format for atomistic machine learning and beyond
Python
47
star
5

sketchmap

Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
C++
44
star
6

glosim

A Python package to compute similarities between molecules and structures
Python
32
star
7

i-pi-dev_archive

Development version of i-PI
Python
21
star
8

SA-GPR

Python
20
star
9

kernel-tutorials

A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
Jupyter Notebook
20
star
10

atomistic-cookbook

The COSMO cookbook contains recipes for atomic-scale modelling for materials and molecules
Python
14
star
11

metatrain

Training and evaluating machine learning models for atomistic systems.
Python
14
star
12

pimd-tutorial

Inputs and hand-outs for a PIMD tutorial based on i-PI
TeX
12
star
13

nice

Mathematica
12
star
14

glosim2

A rehaul of the glosim code, adding new features and removing many unused ones.
Python
11
star
15

sparse_accumulation

Python
11
star
16

sphericart_torch

Spherical harmonics in Pytorch
C++
9
star
17

pamm

Tools for the Probabilistic Analysis of Molecular Motifs method
Fortran
7
star
18

gle4md

Utilities to generate input parameters for Generalized Langevin Equation thermostats
C++
7
star
19

toolbox

Assorted libraries and utilities for atomistic simulation analysis
C++
7
star
20

mops

Mathematical operations with GPU acceleration
C++
7
star
21

equisolve

A ML toolkit package utilizing the metatensor data format to build models for the prediction of equivariant properties and gradients.
Python
5
star
22

ncenter-reps

A repository showcasing the construction of N-center features and Hamiltonian learning
Jupyter Notebook
4
star
23

cosmo-tools

Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO
TeX
4
star
24

isv

An Interactive Sketch-Map Visualizer
JavaScript
3
star
25

torch_spex

Spherical expansions in PyTorch
Python
3
star
26

wigner_kernels

Python
2
star
27

marvel-college

Teaching materials for a high-school programming camp
Jupyter Notebook
2
star
28

.github

COSMO Github Page
1
star
29

equistore-examples

Jupyter Notebook
1
star
30

ch4-manifold-training

Jupyter Notebook
1
star
31

sampling-tutorial

Exercise files and handouts for a sampling tutorial, from thermostatting to non-linear dimentionality reduction
TeX
1
star