lab-cosmo / kernel-tutorialsLinks
A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
☆23Updated 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☆33Updated last year
- ☆26Updated 11 months ago
- ☆26Updated this week
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated 2 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 11 months ago
- The architector python package - for 3D metal complex design. C22085☆70Updated 2 months ago
- ☆24Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- A fully featured ASE calculator for xTB☆21Updated last year
- A software for automating materials science computations☆33Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- An ecosystem for digital reticular chemistry☆51Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆45Updated this week
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- ☆18Updated 8 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆15Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆52Updated 3 months ago
- MLP training for molecular systems☆54Updated last month
- Make better chemistry documentation!☆15Updated 11 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- A program to automatically generate volcano plots for catalysis.☆15Updated 10 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago