Explore @lab-cosmo Open Source projects

Laboratory of Computational Science and Modeling (@lab-cosmo)

lab-cosmo

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Location 🇨🇭 Switzerland
Country Total Rank 706
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chemiscope

An interactive structure/property explorer for materials and molecules

librascal

A scalable and versatile library to generate representations for atomic-scale learning

sphericart

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

metatensor

Self-describing sparse tensor data format for atomistic machine learning and beyond

sketchmap

Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular

glosim

A Python package to compute similarities between molecules and structures

i-pi-dev_archive

Development version of i-PI

SA-GPR

kernel-tutorials

A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling

Jupyter Notebook

atomistic-cookbook

The COSMO cookbook contains recipes for atomic-scale modelling for materials and molecules

metatrain

Training and evaluating machine learning models for atomistic systems.

pimd-tutorial

Inputs and hand-outs for a PIMD tutorial based on i-PI

nice

glosim2

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

sparse_accumulation

sphericart_torch

Spherical harmonics in Pytorch

pamm

Tools for the Probabilistic Analysis of Molecular Motifs method

gle4md

Utilities to generate input parameters for Generalized Langevin Equation thermostats

toolbox

Assorted libraries and utilities for atomistic simulation analysis

mops

Mathematical operations with GPU acceleration

equisolve

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

ncenter-reps

A repository showcasing the construction of N-center features and Hamiltonian learning

Jupyter Notebook

cosmo-tools

Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO

isv

An Interactive Sketch-Map Visualizer

torch_spex

Spherical expansions in PyTorch

wigner_kernels

marvel-college

Teaching materials for a high-school programming camp

Jupyter Notebook

.github

COSMO Github Page

lab-cosmo.github.io

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

equistore-examples

Jupyter Notebook

ch4-manifold-training

Jupyter Notebook

sampling-tutorial

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