☆19Oct 8, 2025Updated 5 months ago
Alternatives and similar repositories for LES-BEC
Users that are interested in LES-BEC are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆20Jan 5, 2026Updated 2 months ago
- ☆122Feb 10, 2026Updated last month
- ☆10Sep 26, 2025Updated 5 months ago
- ☆45Updated this week
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆34Mar 19, 2026Updated last week
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆22Mar 18, 2024Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆76Mar 5, 2026Updated 2 weeks ago
- Nanoreactor analysis codes (not yet released)☆12Apr 24, 2023Updated 2 years ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 3 months ago
- ☆13Dec 14, 2024Updated last year
- JAX-based framework for Lattice Hamiltonian simulation☆21Sep 17, 2025Updated 6 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆20Oct 12, 2025Updated 5 months ago
- ☆13Nov 2, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆12Apr 9, 2025Updated 11 months ago
- Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal …☆15Jun 28, 2024Updated last year
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆45Feb 25, 2026Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 3 months ago
- Neural force field learning toolkit☆14Dec 22, 2025Updated 3 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 2 years ago
- jobflow is a library for writing computational workflows.☆118Mar 9, 2026Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆88Mar 6, 2026Updated 2 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆21Jun 15, 2021Updated 4 years ago
- ☆37Sep 16, 2025Updated 6 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆97Sep 20, 2025Updated 6 months ago
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆45Jan 14, 2026Updated 2 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Datasets for benchmarking machine learning models for predicting Li-ion migration☆31Jun 5, 2025Updated 9 months ago
- ☆24Aug 16, 2018Updated 7 years ago
- JeLLyFysh - a Python application for all-atom event-chain Monte Carlo. Version 1.0 (August 1st, 2019)☆16Jul 7, 2023Updated 2 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Mar 30, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Computing representations for atomistic machine learning☆79Mar 18, 2026Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- A high-performance toolkit for quantum and classical chemistry calculations.☆40Updated this week
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- A toolkit for visualizations in materials informatics.☆307Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Multi-dimensional (generalized) Langevin equation☆11Sep 14, 2024Updated last year