An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.
☆18Oct 19, 2025Updated 6 months ago
Alternatives and similar repositories for a2c_ase
Users that are interested in a2c_ase are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆37Mar 19, 2026Updated last month
- ☆49May 3, 2026Updated last week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- ☆22May 7, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 6 months ago
- dataset augmentation for atomistic machine learning☆24Nov 21, 2025Updated 5 months ago
- Compute neighbor lists for atomistic systems☆79Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 3 months ago
- Reproduction of CGCNN for predicting material properties☆27Updated this week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆31Apr 7, 2026Updated last month
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆27Apr 19, 2026Updated 2 weeks ago
- HIP: Hessians with Interatomic Potentials☆39Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆55Jan 22, 2026Updated 3 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆39Feb 10, 2026Updated 2 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 3 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49Updated this week
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆58Nov 26, 2025Updated 5 months ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆75Apr 5, 2026Updated last month
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆14Jun 24, 2025Updated 10 months ago
- AI Agents on 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.
- Generate symmetrized force constants☆27May 1, 2026Updated last week
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆95Apr 2, 2026Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆91Apr 30, 2026Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- train and use graph-based ML models of potential energy surfaces☆123Updated this week
- ☆23Mar 18, 2024Updated 2 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆38Mar 9, 2026Updated 2 months ago
- ☆12Apr 14, 2026Updated 3 weeks ago
- Atomistic machine learning models you can use everywhere for everything☆38Updated this week
- AI Agents on 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.
- MLP training for molecular systems☆59May 1, 2026Updated last week
- ☆20May 7, 2024Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 2 months ago
- Predicting molecular structure from Infrared (IR) Spectra☆29Jun 6, 2024Updated last year
- MESS: Modern Electronic Structure Simulations☆43Sep 26, 2025Updated 7 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆23Apr 21, 2026Updated 2 weeks ago