☆18Mar 17, 2025Updated last year
Alternatives and similar repositories for simple-md
Users that are interested in simple-md are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 9 months ago
- ☆35Oct 18, 2024Updated last year
- Machine Learned Interatomic Potential Tools☆25Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆22May 7, 2025Updated last year
- C++ toolkit for post-processing molecular dynamics trajectories, with a focus on high-performance static and dynamic analyses of amorphou…☆28Jul 21, 2026Updated last month
- ☆11Sep 16, 2024Updated last year
- Framework to evaluate UMLFFs on experimental data☆15Jul 25, 2026Updated last month
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated last month
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆54Updated this week
- ☆15Jul 21, 2026Updated last month
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- DeePMD-kit plugin for various graph neural network models☆56Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆17Jun 24, 2024Updated 2 years ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 4 months ago
- Tensor Atomic/Edge Cluster Expansion☆62Updated this week
- ☆35Sep 12, 2022Updated 3 years ago
- ☆18May 22, 2025Updated last year
- Run OpenMM with forces provided by any Python program☆42Dec 25, 2024Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆30Aug 9, 2026Updated 2 weeks ago
- 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 8 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.
- Repository of Quantum Datasets Publicly Available☆66Jun 19, 2025Updated last year
- Tools for polymer molecular dynamics simulations☆17Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆88May 6, 2022Updated 4 years ago
- ☆17Jan 15, 2025Updated last year
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆63May 27, 2026Updated 3 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆30Jul 26, 2024Updated 2 years ago
- A flexible and performant framework for training machine learning potentials.☆37Updated this week
- A benchmark for Large Atomistic Models☆20Updated this week
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆25Oct 12, 2022Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆15Feb 17, 2025Updated last year
- The code and model weights for AdaQSPR.☆22Dec 11, 2025Updated 8 months ago
- Extended XYZ read/write support for Julia☆18Jun 17, 2026Updated 2 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆230Apr 17, 2026Updated 4 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆25Updated this week
- byteff source code☆88Feb 26, 2025Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 10 months ago