lab-cosmo / kernel-tutorialsLinks
A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
☆24Updated 2 years ago
Alternatives and similar repositories for kernel-tutorials
Users that are interested in kernel-tutorials are comparing it to the libraries listed below
Sorting:
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- A fully featured ASE calculator for xTB☆22Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- The architector python package - for 3D metal complex design. C22085☆75Updated 3 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- ☆27Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated this week
- Create atomistic structures with ASE, rdkit and packmol☆21Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- dataset augmentation for atomistic machine learning☆21Updated last month
- Python interface for Enhanced Monte Carlo (EMC)☆22Updated 2 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated last week
- A software for automating materials science computations☆33Updated 2 months ago
- ☆25Updated 2 years ago
- Tools for machine learnt interatomic potentials☆41Updated 2 weeks ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- Alchemical machine learning interatomic potentials☆32Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 3 weeks ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- Automated calculation of cavity in molecular cages☆23Updated 3 weeks ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆12Updated 3 weeks ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- Make better chemistry documentation!☆15Updated last year
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago