A universal ML model to predict molecular dynamics trajectories with long time steps
☆48Apr 22, 2026Updated 3 weeks ago
Alternatives and similar repositories for flashmd
Users that are interested in flashmd 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☆68May 13, 2026Updated last week
- Point Edge Transformer☆34Sep 28, 2025Updated 7 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49May 14, 2026Updated last week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆33May 4, 2026Updated 2 weeks ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆31Jul 28, 2025Updated 9 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆39Mar 9, 2026Updated 2 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Updated this week
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Jul 20, 2024Updated last year
- Universal interatomic potentials for advanced materials modeling☆203May 13, 2026Updated last week
- ☆15Apr 13, 2026Updated last month
- A Rust reimplementation of PyMOL molecular visualization☆112Apr 16, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A text-guided diffusion model for crystal structure generation☆79May 30, 2025Updated 11 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆247May 11, 2026Updated last week
- byteff source code☆83Feb 26, 2025Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Apr 27, 2026Updated 3 weeks ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 7 months ago
- Free Parametrization for Small Molecules☆53May 12, 2026Updated last week
- 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
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated 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.
- Compute neighbor lists for atomistic systems☆79Updated this week
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 6 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Sep 27, 2022Updated 3 years ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 9 months ago
- Atomistic machine learning models you can use everywhere for everything☆39Updated this week
- Implementation of the Euclidean fast attention (EFA) algorithm☆97Jan 7, 2026Updated 4 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆23May 6, 2026Updated 2 weeks ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 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.
- Reproduction of CGCNN for predicting material properties☆27May 7, 2026Updated 2 weeks ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆96Apr 2, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- ☆20Apr 12, 2024Updated 2 years ago
- 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 7 months ago