This repository gathers the SchNet4AIM code along with some instructions and readme files.
☆15Mar 13, 2024Updated 2 years ago
Alternatives and similar repositories for SchNet4AIM
Users that are interested in SchNet4AIM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MACE-MDP is a machine-learning model for predicting molecular dipole moments and fully anisotropic polarizability tensors for organic sys…☆15Apr 27, 2026Updated 6 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated 2 years ago
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated 2 years ago
- A Genetic algorithm + active learning framework to identify the optimal metallic nanoclusters for a given number of atoms☆10Oct 26, 2023Updated 3 years ago
- ☆24Aug 18, 2026Updated 2 months ago
- 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.
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- ☆26Oct 26, 2022Updated 4 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction☆19Mar 21, 2025Updated last year
- Simulating protein interactions with organometallic ligands using Universal Model of Atoms (UMA)☆15Apr 13, 2026Updated 6 months ago
- Irreducible Cartesian Natural Tensor Networks -- CarNet☆12Jul 13, 2026Updated 3 months ago
- Open-ended, programmable version of the open-source and open-hardware portable GaudiLabs USB-powered PocketPCR device with associated PC-…☆11Dec 5, 2023Updated 2 years ago
- Infrastructure to implement and train NNPs☆28Oct 26, 2026Updated last week
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆31Jan 22, 2026Updated 9 months 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.
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆21Jun 19, 2025Updated last year
- add the influence of external field to REANN model☆33Sep 20, 2024Updated 2 years ago
- A package to compute the heat flux for MACE machine-learned force fields☆12Sep 12, 2026Updated last month
- Torch implementation of https://github.com/grimme-lab/g-xtb/☆13Aug 25, 2025Updated last year
- ☆29Nov 3, 2025Updated last year
- ☆63Sep 16, 2026Updated last month
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- The open framework for on-the-fly off-lattice kinetic Monte Carlo simulations.☆16Mar 11, 2024Updated 2 years ago
- 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.
- ☆21Feb 13, 2026Updated 8 months ago
- Official implementation of SketchMol.☆35Feb 14, 2025Updated last year
- Neurally-derived Potts models for protein design, inspired by dTERMen☆16Aug 23, 2022Updated 4 years ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆19Mar 29, 2026Updated 7 months ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆30Nov 21, 2022Updated 3 years ago
- Reversible molecular simulation☆14May 28, 2025Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 6 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆21Aug 25, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- tmQM dataset files☆80Mar 17, 2025Updated last year
- ☆15Jul 7, 2024Updated 2 years ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 4 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆68Apr 1, 2026Updated 7 months ago
- ☆10Jul 29, 2025Updated last year
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆37Oct 8, 2026Updated 3 weeks ago