A universal ML model to predict molecular dynamics trajectories with long time steps
☆57Sep 9, 2026Updated last week
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☆79Updated this week
- Code for “Enhancing Diffusion-Based Sampling with Molecular Collective Variables"☆25Dec 17, 2025Updated 9 months ago
- Flow matching for accelerated simulation of atomic transport☆69Oct 17, 2025Updated 11 months ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆68Aug 27, 2026Updated 3 weeks ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 2 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.
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- Universal machine-learning models for advanced atomistic simulations☆233Sep 10, 2026Updated last week
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated 3 months ago
- Training Neural Network potentials through customizable routines in JAX.☆73Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Sep 3, 2026Updated 2 weeks ago
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated 2 months ago
- Learning Hamiltonian Flow Maps via Mean Flow Consistency for Large-Timestep Molecular Dynamics☆40Jul 4, 2026Updated 2 months ago
- Atomistic machine learning models you can use everywhere for everything☆49Updated this week
- A framework for training energy-based diffusion models for sampling and energy estimation.☆110May 10, 2026Updated 4 months ago
- 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.
- Point Edge Transformer☆36Sep 28, 2025Updated 11 months ago
- ☆17Jul 2, 2026Updated 2 months ago
- Official implementation for paper: Sampling 3D Molecular Conformers with Diffusion Transformers (NeurIPS 2025)☆20Feb 3, 2026Updated 7 months ago
- CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.☆34Jun 9, 2026Updated 3 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆55Updated this week
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 9 months ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆47Dec 17, 2025Updated 9 months ago
- A text-guided diffusion model for crystal structure generation☆81May 30, 2025Updated last year
- A high-performance toolkit for atomistic simulations in JAX.☆234Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Compute neighbor lists for atomistic systems☆85Sep 10, 2026Updated last week
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆63Aug 5, 2026Updated last month
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆91Sep 23, 2025Updated 11 months ago
- ☆47Jan 8, 2026Updated 8 months ago
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆233Apr 17, 2026Updated 5 months ago
- Force-field-enhanced Neural Networks optimized library☆89Jun 29, 2026Updated 2 months ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 7 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Fast and accurate coarse-grained neural network molecular dynamics☆15Jul 13, 2026Updated 2 months ago
- Torch-native, batchable, atomistic simulations.☆494Updated this week
- ☆140May 3, 2026Updated 4 months ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆32Aug 13, 2026Updated last month
- Tensor Atomic/Edge Cluster Expansion☆67Updated this week
- ☆68Apr 28, 2025Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆30Aug 9, 2026Updated last month