☆17Mar 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.☆15Jul 13, 2026Updated last week
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 8 months ago
- ☆35Oct 18, 2024Updated last year
- Machine Learned Interatomic Potential Tools☆25Jul 13, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆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 7, 2026Updated last week
- ☆11Sep 16, 2024Updated last year
- Framework to evaluate UMLFFs on experimental data☆15Jul 12, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated 2 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆54Updated this week
- ☆15Apr 9, 2026Updated 3 months ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆18Jul 2, 2026Updated 2 weeks ago
- DeePMD-kit plugin for various graph neural network models☆55Jul 13, 2026Updated last week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆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 3 months ago
- ☆15Feb 17, 2025Updated last year
- Tensor Atomic Cluster Expansion☆51Updated this week
- Tools for polymer molecular dynamics simulations☆15May 31, 2026Updated last month
- ☆35Sep 12, 2022Updated 3 years ago
- Run OpenMM with forces provided by any Python program☆42Dec 25, 2024Updated last year
- ☆18May 22, 2025Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Particle-mesh based calculations of long-range interactions in JAX☆30Updated this week
- 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 7 months ago
- Repository of Quantum Datasets Publicly Available☆65Jun 19, 2025Updated last year
- ☆17Jan 15, 2025Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆88May 6, 2022Updated 4 years ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 9 months ago
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆62May 27, 2026Updated last month
- A benchmark for Large Atomistic Models☆20Jul 13, 2026Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆29Jul 26, 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.
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆24Oct 12, 2022Updated 3 years ago
- A flexible and performant framework for training machine learning potentials.☆37Jul 13, 2026Updated last week
- The code and model weights for AdaQSPR.☆22Dec 11, 2025Updated 7 months ago
- Extended XYZ read/write support for Julia☆18Jun 17, 2026Updated last month
- byteff source code☆86Feb 26, 2025Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆227Apr 17, 2026Updated 3 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago