A Python implementation of the direct MaxFlux method for transition state search
☆45Aug 16, 2026Updated 2 months ago
Alternatives and similar repositories for dmf
Users that are interested in dmf are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- UMA – Pysisyphus Interface☆13Oct 2, 2026Updated last month
- Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.☆25Oct 24, 2026Updated last week
- A tool to select a subset of most representative conformers from a large conformational ensemble.☆13Jun 17, 2026Updated 4 months ago
- python code for Multi-Coordinate Driving (MCD) method☆17Jul 16, 2024Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated 2 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A Python software package for saddle point optimization and minimization of atomic systems.☆189Sep 2, 2026Updated 2 months ago
- ☆11Oct 16, 2026Updated 3 weeks ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 8 months ago
- PySCFのチュートリアルです。☆12Jul 8, 2025Updated last year
- The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) ba…☆12Oct 9, 2024Updated 2 years ago
- A python package for efficient conformer sampling for transition states☆31Oct 30, 2026Updated last week
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- MACE-MDP is a machine-learning model for predicting molecular dipole moments and fully anisotropic polarizability tensors for organic sys…☆16Apr 27, 2026Updated 6 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.
- MACE_Osaka24 models☆30Apr 15, 2026Updated 6 months ago
- ☆18Jul 29, 2024Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 8 months ago
- This is an active learning framework that uses single-ended growing string method and neural networks to build machine learning forcefiel…☆14Sep 5, 2025Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆21May 9, 2018Updated 8 years ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆120Updated this week
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆19Mar 29, 2026Updated 7 months ago
- ColabReaction☆23Dec 31, 2025Updated 10 months ago
- Pure-Rust cheminformatics toolkit and RDKit-compatible alternative for SMILES/SMARTS, SDF, fingerprints, substructure search, ETKDG, UFF/…☆35Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆21Apr 15, 2026Updated 6 months ago
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 4 months ago
- prepare AMBER files for MD simulations from a pdb file☆13Jul 6, 2025Updated last year
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆20Mar 23, 2026Updated 7 months ago
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆38Oct 24, 2026Updated last week
- ☆24Aug 18, 2026Updated 2 months ago
- The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cos…☆11Updated this week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month
- ☆20Nov 19, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆22Dec 4, 2025Updated 11 months ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Torch implementation of https://github.com/grimme-lab/g-xtb/☆13Aug 25, 2025Updated last year
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆37Apr 23, 2026Updated 6 months ago
- Create atomistic structures with ASE, rdkit and packmol☆29Updated this week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆77Oct 5, 2026Updated last month
- ☆82Dec 15, 2025Updated 10 months ago