☆25May 19, 2022Updated 4 years ago
Alternatives and similar repositories for field_schnet
Users that are interested in field_schnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An engine for electrostatic ML embedding for multiscale modelling.☆31Oct 6, 2026Updated 3 weeks ago
- ☆23Jan 25, 2023Updated 3 years ago
- Molecular Relaxation with Reverse Diffusion☆18Oct 20, 2026Updated last week
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- ☆15Oct 9, 2025Updated last year
- 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.
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated last year
- ☆34Nov 4, 2024Updated last year
- Chemical molecule custom component for Streamlit apps☆17Dec 12, 2024Updated last year
- hrtem lattice fringe image analysis algorithms - developed for carbon nanostructure analysis☆10Jan 9, 2026Updated 9 months ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated 2 months ago
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 8 years ago
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- Python-based library for working with computational chemistry files☆23Oct 29, 2025Updated last year
- The official code-release for the Suiren Foundation Model.☆18Jun 24, 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.
- Mirror of http://zeoplusplus.org/☆15May 3, 2018Updated 8 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆87Updated this week
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Repository of Quantum Datasets Publicly Available☆70Jun 19, 2025Updated last year
- Simulating protein interactions with organometallic ligands using Universal Model of Atoms (UMA)☆15Apr 13, 2026Updated 6 months ago
- Parse a SDF file and convert it to an array of objects☆11May 25, 2026Updated 5 months ago
- A simple girlfriend bot based on RNN and Seq2seq☆10Jun 21, 2017Updated 9 years ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆22Dec 4, 2025Updated 10 months ago
- fast functionalisation of molecules☆40Nov 8, 2021Updated 4 years ago
- 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.
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 5 years ago
- ☆12Jan 1, 2019Updated 7 years ago
- Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations☆10Mar 5, 2024Updated 2 years ago
- Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.☆12Jul 7, 2026Updated 3 months ago
- Mindless molecule generator in a Python package.☆44Jan 22, 2026Updated 9 months ago
- ☆10Nov 10, 2024Updated last year
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 11 months ago
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- Son of Anton, reimagined as a web app — Node + WebSocket + node-pty + xterm.js, zero Electron.☆14Updated 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.
- A Genetic algorithm + active learning framework to identify the optimal metallic nanoclusters for a given number of atoms☆10Oct 26, 2023Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- Scripts to interface TorchANI NNP with NAMD☆33Apr 28, 2026Updated 6 months ago
- Python On Resonance (PyOR), a versatile NMR simulator☆14Oct 6, 2026Updated 3 weeks ago
- Material for the hands-on sessions of the ICTP-MARVEL College (Trieste, June 1-12 2026)☆22Jun 11, 2026Updated 4 months ago
- Machine Learning tools for Coarse Graining☆35Updated this week
- Web-based visualization of large, high-dimensional datasets.☆17Dec 2, 2022Updated 3 years ago