Automated reaction discovery and dataset generation with the growing string method
☆22Feb 6, 2020Updated 6 years ago
Alternatives and similar repositories for ard_gsm
Users that are interested in ard_gsm are comparing it to the libraries listed below
Sorting:
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆23Mar 7, 2025Updated last year
- Thermal and photochemical reaction path optimization and discovery☆72May 11, 2024Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆37Jan 30, 2026Updated last month
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- ☆26Jul 30, 2025Updated 7 months ago
- Light-weight tight-binding framework☆189Dec 17, 2025Updated 2 months ago
- ☆22Jan 25, 2023Updated 3 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Jun 6, 2024Updated last year
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Feb 8, 2026Updated 3 weeks ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- A python script to plot an energy level diagram from an input file.☆30Nov 24, 2020Updated 5 years ago
- This is the repository corresponding to the TS-tools project.☆27Updated this week
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats☆28Jan 9, 2026Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆53Feb 1, 2024Updated 2 years ago
- Surrogate-based black-box optimization method for molecular properties☆13Oct 22, 2022Updated 3 years ago
- Repository for the tmQMg-L dataset files.☆13Feb 25, 2026Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Nov 6, 2025Updated 4 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- [ICLR 2025] The source code of "MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra"☆19Apr 19, 2025Updated 10 months ago
- MLP training for molecular systems☆57Feb 24, 2026Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Feb 5, 2026Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆136Jan 19, 2026Updated last month
- ☆12Sep 9, 2020Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- ☆18Nov 19, 2024Updated last year
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago
- ☆12Aug 15, 2023Updated 2 years ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆295Dec 9, 2025Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Feb 6, 2026Updated last month
- tmQM dataset files☆66Mar 17, 2025Updated 11 months ago
- Python API for the extended tight binding program package☆125Sep 3, 2024Updated last year
- Generate 3D transition state geometries with GNNs☆14Oct 13, 2020Updated 5 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 10 months ago