☆19Feb 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 last week
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆16May 3, 2023Updated 2 years ago
- ☆23Apr 3, 2026Updated last week
- 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
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this 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 9 months ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- Package for consistent reporting of relative free energy results☆42Updated this week
- A repository for tutorials and FAQ's about LigParGen☆24Aug 12, 2018Updated 7 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆92Updated this week
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Code for An Inductive Bias for Distances: Neural Nets that Respect the Triangle Inequality (ICLR 2020)☆11Mar 24, 2023Updated 3 years ago
- 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 2 years ago
- ☆29Dec 1, 2020Updated 5 years ago
- Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.☆26May 12, 2021Updated 4 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- ☆31Mar 11, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Dihedral scanner with wavefront propagation☆35May 3, 2025Updated 11 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆35Oct 24, 2025Updated 5 months ago
- An automated framework for generating optimized partial charges for molecules☆40Mar 27, 2026Updated 2 weeks ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- Optimize classical force field parameters against reference data☆11Mar 25, 2026Updated 2 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- ☆138Mar 19, 2026Updated 3 weeks ago
- Higher Order Reverse Derivatives Efficiently - Automatic Differentiation library. See http://arxiv.org/abs/2507.12640.☆44Apr 4, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Apr 20, 2021Updated 4 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Updated this week
- Koans to learn rhine☆13Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆75Updated this week
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 6 months ago
- Create a system tray menu from a YAML file with shell commands☆10Dec 15, 2025Updated 3 months ago
- Segmentation of nucleic acid binding interface on protein surface with geometric deep learning☆14May 3, 2023Updated 2 years ago