☆20Feb 17, 2025Updated last year
Alternatives and similar repositories for quantum
Users that are interested in quantum are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 2 months ago
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- ☆23May 8, 2026Updated last month
- QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM p…☆20Mar 25, 2025Updated last year
- Repository for Chemical Perception Sampling Tools☆23Aug 13, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Data generation and submission scripts for the QCArchive ecosystem.☆36Jun 4, 2026Updated last week
- ☆35Nov 7, 2022Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 11 months ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- Package for consistent reporting of relative free energy results☆42Jun 3, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93Jun 2, 2026Updated last week
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 7 years ago
- Code for An Inductive Bias for Distances: Neural Nets that Respect the Triangle Inequality (ICLR 2020)☆11Mar 24, 2023Updated 3 years 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.
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Oct 15, 2020Updated 5 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- ☆29Dec 1, 2020Updated 5 years ago
- Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.☆26May 12, 2021Updated 5 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated last year
- ☆31Mar 11, 2026Updated 3 months ago
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- 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.
- A Python toolkit for the analyis of lipid membrane simulations☆35Oct 24, 2025Updated 7 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated this week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- Optimize classical force field parameters against reference data☆12Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59Jun 1, 2026Updated last week
- ☆142Mar 19, 2026Updated 2 months ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Apr 20, 2021Updated 5 years ago
- Higher Order Reverse Derivatives Efficiently - Automatic Differentiation library. See http://arxiv.org/abs/2507.12640.☆44Apr 29, 2026Updated last month
- 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.
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Jun 4, 2026Updated last week
- Koans to learn rhine☆13Jun 2, 2026Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Jun 3, 2026Updated last week
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 8 months ago
- Create a system tray menu from a YAML file with shell commands☆10Jun 5, 2026Updated last week
- Segmentation of nucleic acid binding interface on protein surface with geometric deep learning☆14May 3, 2023Updated 3 years ago
- ☆11Jul 18, 2022Updated 3 years ago