Zero Shot Molecular Generation via Similarity Kernels
☆29Aug 27, 2025Updated 10 months ago
Alternatives and similar repositories for simgen
Users that are interested in simgen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 11 months ago
- ☆12May 10, 2024Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated 2 months ago
- Enhanced sampling in the representation space of atomistic neural networks.☆15Jul 13, 2026Updated last week
- ☆24Updated this week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 5 months ago
- Compute neighbor lists for atomistic systems☆83Jul 9, 2026Updated last week
- MESS: Modern Electronic Structure Simulations☆21Sep 24, 2024Updated last year
- Tools for geometric learning☆12Sep 26, 2025Updated 9 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆50Jul 13, 2026Updated last week
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆36Apr 23, 2026Updated 2 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆105Jul 10, 2026Updated last week
- Equivariant machine learning interatomic potentials in JAX.☆105Apr 25, 2026Updated 2 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 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.
- ☆57Jun 16, 2026Updated last month
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated 2 weeks ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 9 months ago
- Stable AutoCorrelation Integral Estimator☆17May 18, 2026Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆81Jul 1, 2026Updated 2 weeks ago
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆18May 26, 2026Updated last month
- ☆35Jun 17, 2026Updated last month
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆20Nov 16, 2025Updated 8 months ago
- Training Neural Network potentials through customizable routines in JAX.☆73Jun 30, 2026Updated 3 weeks 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.
- python workflow toolkit☆43Dec 23, 2025Updated 6 months ago
- Machine Learned Interatomic Potential Tools☆25Jul 13, 2026Updated last week
- jax library for E3 Equivariant Neural Networks☆233Apr 1, 2026Updated 3 months ago
- Code with CliqueFlowmer model for Optimal Computational Materials Discovery☆17Apr 21, 2026Updated 3 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆161Updated this week
- train and use graph-based ML models of potential energy surfaces☆127Jul 13, 2026Updated last week
- [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
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆211Updated this week
- CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.☆32Jun 9, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Repository of Quantum Datasets Publicly Available☆65Jun 19, 2025Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆63Jul 9, 2026Updated last week
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- Infrastructure to implement and train NNPs☆28Jul 11, 2026Updated last week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆107Mar 11, 2026Updated 4 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Updated this week