lab-cosmo / atomistic-cookbookLinks
A collection of simulation recipes for the atomic-scale modeling of materials and molecules
☆30Updated this week
Alternatives and similar repositories for atomistic-cookbook
Users that are interested in atomistic-cookbook are comparing it to the libraries listed below
Sorting:
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated this week
- Tools for machine learnt interatomic potentials☆39Updated 2 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆52Updated 2 weeks ago
- dataset augmentation for atomistic machine learning☆21Updated 2 weeks ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆16Updated last month
- A software for automating materials science computations☆33Updated last month
- ☆31Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆27Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 3 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆23Updated 2 years ago
- ☆11Updated last year
- ⚛ download and manipulate atomistic datasets☆48Updated last week
- ☆29Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆14Updated last week
- Tracking citations of atomistic simulation engines☆26Updated last week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 3 months ago
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- X3D for Atomic Simulation Environment☆14Updated 5 years ago
- Training Neural Network potentials through customizable routines in JAX.☆56Updated 4 months ago
- ☆17Updated 8 months ago
- Compute neighbor lists for atomistic systems☆68Updated 3 weeks ago