Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training
☆30Mar 7, 2025Updated last year
Alternatives and similar repositories for dand
Users that are interested in dand are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 8 months ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 4 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- ☆10Updated this week
- 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.
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- ☆23Oct 9, 2025Updated 10 months ago
- A benchmark for Large Atomistic Models☆20Aug 10, 2026Updated last week
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- 🚀 To step up in Quantum Computing, Here is a toolkit implementing fundamental quantum algorithms using IBM's Qiskit framework. Features …☆13Jan 6, 2025Updated last year
- ☆13Jan 29, 2018Updated 8 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆34Updated this week
- Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)☆17Jul 16, 2026Updated last month
- ☆90Apr 16, 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.
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 9 months ago
- 케이브 오브 커드 한글화☆15Jan 30, 2026Updated 6 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated last month
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆21Jun 19, 2025Updated last year
- ☆13Mar 11, 2026Updated 5 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago
- Repository of Quantum Datasets Publicly Available☆66Jun 19, 2025Updated last year
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 5 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- ☆15Jul 21, 2026Updated 3 weeks ago
- ☆23Updated this week
- Repository for SwingJS Project☆13Jun 16, 2017Updated 9 years ago
- MLP training for molecular systems☆61Updated this week
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆15Aug 3, 2026Updated 2 weeks ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 6 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆80Updated this week
- ML potentials via transfer learning☆30Jul 28, 2026Updated 2 weeks ago
- Next generation machine learning force field on enzymatic catalysis☆17Updated this week
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆12Sep 10, 2023Updated 2 years ago