sirmarcel / glpLinks
tools for graph-based machine-learning potentials in jax
☆25Updated last year
Alternatives and similar repositories for glp
Users that are interested in glp are comparing it to the libraries listed below
Sorting:
- A flexible and performant framework for training machine learning potentials.☆30Updated last week
- ☆29Updated this week
- Compute neighbor lists for atomistic systems☆68Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated last week
- Tools for machine learnt interatomic potentials☆39Updated 2 weeks ago
- ☆11Updated last year
- python workflow toolkit☆45Updated this week
- ⚛ download and manipulate atomistic datasets☆48Updated last week
- Auto-differentiated descriptors using Enzyme☆12Updated 8 months ago
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- Training Neural Network potentials through customizable routines in JAX.☆56Updated 4 months ago
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- ☆21Updated last year
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆80Updated 2 weeks ago
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- dataset augmentation for atomistic machine learning☆21Updated 2 weeks ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated last week
- ☆23Updated 2 years ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆64Updated last week
- Pretrained model for molecular wavefunctions☆46Updated 4 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 3 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- MESS: Modern Electronic Structure Simulations☆43Updated 2 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆89Updated 3 weeks ago
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆28Updated 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Atomistic machine learning models you can use everywhere for everything☆31Updated this week