☆16Sep 20, 2024Updated last year
Alternatives and similar repositories for DeepRelax
Users that are interested in DeepRelax are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆29Oct 17, 2024Updated last year
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆28Jun 9, 2026Updated 3 weeks ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Updated this week
- Phonons from ML force fields☆25Mar 22, 2026Updated 3 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆18Jul 29, 2024Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆39Jun 2, 2026Updated last month
- AtomGPT.org API Usage Examples Paper: https://arxiv.org/abs/2512.11935 Docs: https://atomgptlab.github.io/agapi/☆33May 10, 2026Updated last month
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆24Oct 3, 2024Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Generator of polynomial machine learning potentials☆22Updated this week
- Genarris is a random molecular crystal structure generator.☆34May 26, 2026Updated last month
- ☆12Jun 26, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Open-source plugins of Hiplot (ORG) visualization platform.☆20May 4, 2025Updated last year
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆49May 28, 2026Updated last month
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- A tool for constructing accurate machine learning force fields in moir\'e systems☆17Feb 12, 2026Updated 4 months ago
- A Python toolkit to perform common tensor operations in Continuum Mechanics☆25Jun 26, 2026Updated last week
- Official repository for the paper "Peptide design through binding interface mimicry with PepMimic" accepted by Nature Biomedical Engineer…☆37Oct 20, 2025Updated 8 months ago
- Hückel model + JAX☆14Oct 13, 2022Updated 3 years ago
- A simple Lennard-Jones molecular dynamics software☆30Jul 10, 2024Updated last year
- A Large Language Model of the CIF format for Crystal Structure Generation☆160Mar 16, 2026Updated 3 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Tight-Binding Modeling for Materials at Mesoscale☆14Jan 19, 2018Updated 8 years ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- ☆24Dec 4, 2025Updated 7 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 2 years ago
- A Foundation Model for Crystal Structure Generation and Prediction☆146Mar 31, 2026Updated 3 months ago
- SMSD — exact substructure & MCS search for chemical graphs.☆49Apr 14, 2026Updated 2 months ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated 3 months ago
- A program that converts VASP POSCAR files to crystallographic information file format (CIF)☆23Aug 23, 2013Updated 12 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Collection of commonly used Green's functions and utilities☆21Updated this week
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 years ago
- Convolutional neural net to classify states of the classical Ising gauge theory (TensorFlow)☆10May 10, 2016Updated 10 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 8 months ago
- ☆111Jun 5, 2026Updated last month
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago