☆44Mar 16, 2026Updated this week
Alternatives and similar repositories for les
Users that are interested in les are comparing it to the libraries listed below
Sorting:
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Compute neighbor lists for atomistic systems☆74Mar 10, 2026Updated last week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- ☆122Feb 10, 2026Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆76Mar 5, 2026Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated 2 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Updated this week
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆24Feb 14, 2025Updated last year
- ☆37Feb 22, 2026Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆57Feb 23, 2026Updated last month
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 7 months ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆34Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆43Oct 17, 2025Updated 5 months ago
- ☆21Dec 11, 2024Updated last year
- ☆19Jan 5, 2026Updated 2 months ago
- ☆11Sep 16, 2024Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆88Mar 6, 2026Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆132Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Implementation of the Euclidean fast attention (EFA) algorithm☆61Jan 7, 2026Updated 2 months ago
- Tools for geometric learning☆12Sep 26, 2025Updated 5 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- ☆13Feb 11, 2025Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆30Feb 18, 2026Updated last month
- Higher order equivariant graph neural networks for 3D point clouds☆46Jun 27, 2023Updated 2 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 weeks ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆35Feb 10, 2026Updated last month
- Generating Deep Potential with Python☆72Mar 9, 2026Updated last week
- ☆19Oct 8, 2025Updated 5 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 6 months ago
- ☆12Mar 6, 2026Updated 2 weeks ago
- Universal interatomic potentials for advanced materials modeling☆174Mar 13, 2026Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- add the influence of external field to REANN model☆26Sep 20, 2024Updated last year
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Dec 14, 2025Updated 3 months ago
- ☆11Sep 1, 2025Updated 6 months ago
- Deep Potential Evolution Accelerator☆23Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year