Introductory lectures in atomistic machine learning
☆23Jul 9, 2025Updated 7 months ago
Alternatives and similar repositories for aml-intro
Users that are interested in aml-intro are comparing it to the libraries listed below
Sorting:
- A RL framework for Crystal Structure Generation using GRPO☆39Feb 8, 2026Updated 3 weeks ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆25Oct 27, 2023Updated 2 years ago
- Compute neighbor lists for atomistic systems☆74Feb 27, 2026Updated last week
- A tool to characterize the local structure of liquid water by geometric order parameters.☆15Jul 31, 2024Updated last year
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated last year
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- ☆32Feb 24, 2022Updated 4 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆28Feb 10, 2026Updated 3 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- ☆17Jun 12, 2022Updated 3 years ago
- Deep Potential Evolution Accelerator☆22Feb 28, 2026Updated last week
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- ☆22May 7, 2025Updated 10 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆25Jul 26, 2024Updated last year
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆33Jan 16, 2026Updated last month
- A flexible and performant framework for training machine learning potentials.☆36Updated this week
- The Active Matter Evaluation Package (AMEP) - a Python library for the analysis of particle-based and continuum simulation data of soft a…☆23Dec 24, 2025Updated 2 months ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- Pure C implementation of e3nn☆24Mar 17, 2025Updated 11 months ago
- Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems☆17Jun 27, 2017Updated 8 years ago
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆55Nov 26, 2025Updated 3 months ago
- JAX implementation of Learning to learn by gradient descent by gradient descent☆28Aug 5, 2025Updated 7 months ago
- train and use graph-based ML models of potential energy surfaces☆122Feb 20, 2026Updated 2 weeks ago
- Implementation of Stokesian Dynamics in Python☆37Mar 27, 2025Updated 11 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Jun 15, 2021Updated 4 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆35Feb 23, 2026Updated last week
- ☆43Updated this week
- Build neural networks for machine learning force fields with JAX☆133Jun 2, 2025Updated 9 months ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆34Jan 22, 2026Updated last month
- Point Edge Transformer☆33Sep 28, 2025Updated 5 months ago
- Statistical mechanics models such as random cluster models, random growth models and related processes.☆12Jan 24, 2025Updated last year
- Descriptors (isometry invariants) of crystals based on geometry.☆37Nov 17, 2025Updated 3 months ago
- Computing representations for atomistic machine learning☆79Feb 4, 2026Updated last month
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆61Nov 7, 2025Updated 3 months ago
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆36Feb 14, 2026Updated 2 weeks ago
- ☆39Jun 25, 2025Updated 8 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Aug 9, 2022Updated 3 years ago
- MCMC-based algorithm for sampling surface reconstructions☆39Oct 3, 2025Updated 5 months ago
- Flow matching for accelerated simulation of atomic transport☆63Oct 17, 2025Updated 4 months ago