A collection of simulation recipes for the atomic-scale modeling of materials and molecules
☆54Jul 20, 2026Updated this week
Alternatives and similar repositories for atomistic-cookbook
Users that are interested in atomistic-cookbook are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆75Updated this week
- Computing representations for atomistic machine learning☆82Updated this week
- Framework to evaluate UMLFFs on experimental data☆15Updated this week
- Universal machine-learning models for advanced atomistic simulations☆226Updated this week
- Point Edge Transformer☆35Sep 28, 2025Updated 9 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.
- ML potentials via transfer learning☆30Updated this week
- Enhanced sampling in the representation space of atomistic neural networks.☆15Updated this week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆106Updated this week
- Compute neighbor lists for atomistic systems☆83Updated this week
- ☆47Sep 16, 2025Updated 10 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆103Jul 9, 2026Updated 2 weeks ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Jul 1, 2026Updated 3 weeks ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 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.
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆19Oct 23, 2025Updated 9 months ago
- Atomistic machine learning models you can use everywhere for everything☆46Updated this week
- Tools for machine learnt interatomic potentials☆49Jul 18, 2026Updated last week
- Tensor Atomic Cluster Expansion☆53Updated this week
- ☆17Updated this week
- A flexible and performant framework for training machine learning potentials.☆37Updated this week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 29, 2026Updated 3 weeks ago
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆30Jun 9, 2026Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 5 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆30Updated this week
- ☆137May 3, 2026Updated 2 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆17Nov 20, 2025Updated 8 months ago
- A benchmark for Large Atomistic Models☆20Updated this week
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.☆121Updated this week
- ☆15Feb 17, 2025Updated last year
- 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.
- Particle-mesh based calculations of long-range interactions in PyTorch☆81Jul 1, 2026Updated 3 weeks ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆55Jul 5, 2026Updated 2 weeks ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 3 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 3 weeks ago
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 8 months ago
- Machine Learned Interatomic Potential Tools☆25Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago