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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Thermal and photochemical reaction path optimization and discovery☆76May 11, 2024Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆39Updated this week
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆28Mar 7, 2025Updated last year
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 8 years 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.
- Generate 3D transition state geometries with GNNs☆13Oct 13, 2020Updated 5 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- ☆12Aug 15, 2023Updated 2 years ago
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- [ICLR 2025] The source code of "MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra"☆20Apr 19, 2025Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Nov 13, 2022Updated 3 years ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16May 19, 2026Updated last week
- Light-weight tight-binding framework☆202May 18, 2026Updated last week
- Optimize classical force field parameters against reference data☆11Updated this week
- 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.
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆18Jun 19, 2025Updated 11 months ago
- ☆26Jul 30, 2025Updated 9 months ago
- ☆22Jan 25, 2023Updated 3 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated 11 months ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- A python script to plot an energy level diagram from an input file.☆30Nov 24, 2020Updated 5 years ago
- Benchmark data for density-functional theory method development.☆19Updated this week
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 10 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated last year
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆316Dec 9, 2025Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆153Mar 28, 2026Updated last month
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆18Jun 3, 2020Updated 5 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆54Feb 1, 2024Updated 2 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆24Nov 6, 2025Updated 6 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆130May 18, 2026Updated last week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- 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.
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated 3 months ago
- Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats☆28Jan 9, 2026Updated 4 months ago
- Python API for the extended tight binding program package☆126Sep 3, 2024Updated last year
- ☆21Mar 14, 2023Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 2 months ago
- Search/browse interface and APIs for the Open Reaction Database☆23May 15, 2026Updated last week