A collection of simulation recipes for the atomic-scale modeling of materials and molecules
☆51Jun 10, 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☆72Jun 8, 2026Updated last week
- Computing representations for atomistic machine learning☆82Jun 2, 2026Updated last week
- Point Edge Transformer☆35Sep 28, 2025Updated 8 months ago
- Compute neighbor lists for atomistic systems☆82Updated this week
- Universal interatomic potentials for advanced materials modeling☆213Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆19Oct 23, 2025Updated 7 months ago
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆95Jun 8, 2026Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆100Jun 8, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- ☆12Oct 10, 2023Updated 2 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 8 months ago
- ☆11Sep 16, 2024Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 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.
- A universal ML model to predict molecular dynamics trajectories with long time steps☆53Updated this week
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆28Updated this week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆17Nov 20, 2025Updated 6 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 4 months ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆80Jun 5, 2026Updated last week
- ☆51May 21, 2026Updated 3 weeks ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 9 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 9 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 7 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆28Mar 8, 2025Updated last year
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆16Dec 18, 2025Updated 5 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 6 months ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Apr 20, 2021Updated 5 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- 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.
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated 11 months ago
- Tracking citations of atomistic simulation engines☆27Apr 18, 2026Updated last month
- A python library for calculating materials properties from the PES☆143Jun 8, 2026Updated last week
- Alchemical machine learning interatomic potentials☆35Nov 8, 2024Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆39Mar 9, 2026Updated 3 months ago
- DeePMD-kit plugin for various graph neural network models☆55Jun 8, 2026Updated last week
- Force-field-enhanced Neural Networks optimized library☆87May 7, 2026Updated last month