A universal ML model to predict molecular dynamics trajectories with long time steps
☆42Mar 1, 2026Updated 2 weeks ago
Alternatives and similar repositories for flashmd
Users that are interested in flashmd are comparing it to the libraries listed below
Sorting:
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆61Updated this week
- Point Edge Transformer☆34Sep 28, 2025Updated 5 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆45Updated this week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 7 months ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆38Updated this week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆32Mar 9, 2026Updated last week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 weeks ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆30Jul 28, 2025Updated 7 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆96Updated this week
- Universal interatomic potentials for advanced materials modeling☆174Mar 13, 2026Updated last week
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Jul 20, 2024Updated last year
- A text-guided diffusion model for crystal structure generation☆77May 30, 2025Updated 9 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆233Mar 15, 2026Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Implementation of the Euclidean fast attention (EFA) algorithm☆61Jan 7, 2026Updated 2 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆70Updated this week
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- Reproduction of CGCNN for predicting material properties☆24Mar 10, 2026Updated last week
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆26Mar 6, 2026Updated 2 weeks ago
- The MOF website for property prediction and community engagement.☆38Oct 24, 2025Updated 4 months ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 7 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆84Jan 7, 2026Updated 2 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated 11 months ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆34Updated this week
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 5 months ago
- Molecular dynamics simulations with an LLM agent☆230Jan 9, 2026Updated 2 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated 3 months ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Nov 25, 2025Updated 3 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆61Jan 30, 2026Updated last month
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 7 months ago
- Torch-native, batchable, atomistic simulations.☆432Updated this week
- ☆12Mar 12, 2026Updated last week
- Modified Shepard Algorithm for Interpolation of Scattered Multivariate Data☆11May 28, 2022Updated 3 years ago
- ☆11Sep 16, 2024Updated last year