MOPAC wrapper providing the PM6-ML correction
☆25Mar 23, 2026Updated 7 months ago
Alternatives and similar repositories for mopac-ml
Users that are interested in mopac-ml are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆47Oct 2, 2025Updated last year
- Molecular Orbital PACkage☆186Aug 10, 2026Updated 2 months ago
- gpu implementation mopac☆16Updated this week
- PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide☆17Oct 18, 2023Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- 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.
- Efficient And Fully Differentiable Extended Tight-Binding☆148Oct 23, 2026Updated last week
- Custom trained GRACE-OFFF models☆12Jun 2, 2026Updated 4 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated 2 years ago
- Molecular dimers☆11Jul 14, 2025Updated last year
- ColabReaction☆22Dec 31, 2025Updated 9 months ago
- Scalable 2D GNN framework for molecular property prediction☆13Feb 4, 2026Updated 8 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- AI-enhanced computational chemistry☆167Sep 12, 2026Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆87Oct 12, 2026Updated 2 weeks 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.
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 3 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆134Oct 5, 2026Updated 3 weeks ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆212May 14, 2026Updated 5 months ago
- HIP: Hessians with Interatomic Potentials☆53Sep 8, 2026Updated last month
- A collection of QM data for training potential functions☆206Feb 25, 2026Updated 8 months ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- Gabedit is a free graphical user interface for computational chemistry packages. Computational chemistry packages supported by Gabedit …☆12Mar 27, 2026Updated 7 months ago
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆11Oct 28, 2022Updated 4 years ago
- ☆16Jul 21, 2026Updated 3 months ago
- ☆14Sep 1, 2026Updated last month
- PyTorch Autodiff DFT-D4 Implementation.☆26Oct 20, 2026Updated last week
- Torch implementation of https://github.com/grimme-lab/g-xtb/☆13Aug 25, 2025Updated last year
- An automated framework for generating optimized partial charges for molecules☆40Updated this week
- RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine☆28May 11, 2026Updated 5 months ago
- MultiResolution Chemistry☆45Oct 19, 2026Updated last week
- STable AutoCorrelation Integral Estimator for time-correlated data☆20Oct 12, 2026Updated 2 weeks 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.
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆132Updated this week
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆18Oct 8, 2026Updated 3 weeks ago
- Adaptive string method implementation in AmberTools23 and Amber22☆16Jan 7, 2025Updated last year
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- Light-weight tight-binding framework☆226Updated this week
- ☆81Dec 15, 2025Updated 10 months ago