An automated and interoperable manager for computational chemistry workflows.
☆19Jul 18, 2026Updated this week
Alternatives and similar repositories for ChemRefine
Users that are interested in ChemRefine are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆19Feb 27, 2026Updated 4 months ago
- A python package for efficient conformer sampling for transition states☆25Jun 10, 2026Updated last month
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆18May 26, 2026Updated last month
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 9 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated 2 weeks ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Towards autonomous quantum physics research using LLM agents with access to intelligent tools☆18Feb 23, 2026Updated 4 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆48Jul 14, 2026Updated last week
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆33Updated this week
- PyChem-Pro: a flexible programmable, fast molecular viewer - 2D and 3D, molecular docking pose viewer, cheminformatics library, molecular…☆223Updated this week
- A lightweight AutoML framework for small datasets (<1k samples) with high dimensionality (number of features).☆18Jun 8, 2026Updated last month
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property pre…☆19Dec 11, 2025Updated 7 months ago
- Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs☆36Feb 9, 2026Updated 5 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆44Updated this week
- Repository for Q and Q-FEP modules☆26Updated 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.
- ☆11Feb 1, 2025Updated last year
- ☆27Jun 11, 2025Updated last year
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆56Jun 7, 2026Updated last month
- ☆40Feb 20, 2026Updated 5 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- ☆36Jun 10, 2025Updated last year
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated 3 weeks 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.
- ☆18Dec 5, 2025Updated 7 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15May 30, 2022Updated 4 years ago
- Guidelines on using Weights and Biases logging for deep learning applications on NERSC machines☆13Aug 7, 2023Updated 2 years ago
- ChemAudit helps researchers validate, standardize, and assess the quality of chemical structures before using them in machine learning mo…☆64Updated this week
- ☆80Jul 13, 2026Updated last week
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- MDANCE: Hyper-efficient tools to process molecular dynamics simulations.☆147Jul 7, 2026Updated last week
- Virtual Medicinal Chemist, SAR reasoning☆36Jun 9, 2026Updated last month
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆13Jul 5, 2024Updated 2 years ago
- ☆12Sep 1, 2025Updated 10 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 months ago
- ☆46Dec 30, 2025Updated 6 months ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 10 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated last month
- V-Mapper -☆10Aug 6, 2023Updated 2 years ago