openkim / libdescriptor
Auto-differentiated descriptors using Enzyme
☆12Updated last month
Alternatives and similar repositories for libdescriptor
Users that are interested in libdescriptor are comparing it to the libraries listed below
Sorting:
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 3 months ago
- tools for graph-based machine-learning potentials in jax☆24Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆22Updated this week
- Atomistic machine learning models you can use everywhere for everything☆15Updated last week
- Training Neural Network potentials through customizable routines in JAX.☆25Updated 2 months ago
- Training and evaluating machine learning models for atomistic systems.☆31Updated this week
- Moment Invariants Local Atomic Descriptor☆32Updated 8 months ago
- Tools for machine learnt interatomic potentials☆28Updated this week
- ☆15Updated this week
- ☆21Updated this week
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated 11 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 3 weeks ago
- NN PES for reactions.☆11Updated 2 years ago
- ☆23Updated last year
- ☆25Updated 6 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- Library for Crystal Symmetry in Rust☆49Updated this week
- Compute neighbor lists for atomistic systems☆53Updated this week
- X3D for Atomic Simulation Environment☆13Updated 4 years ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated this week
- Alchemical machine learning interatomic potentials☆28Updated 6 months ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 6 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 9 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- Introductory lectures in atomistic machine learning☆13Updated last month
- ☆19Updated last month
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago