Ruan-Yixiang / AROPSLinks
AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling
☆10Updated 2 years ago
Alternatives and similar repositories for AROPS
Users that are interested in AROPS are comparing it to the libraries listed below
Sorting:
- Multimodal aid for mining of chemical reactions from PDFs☆29Updated 4 months ago
- A Reinforcement Framework for Inverse Design of MOFs☆32Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- Depiction of Potential Energy Surfaces☆17Updated 3 weeks ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- ☆18Updated 5 months ago
- ☆19Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- ☆34Updated last month
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆11Updated last month
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 5 months ago
- Basic sanity checks for MOFs.☆31Updated 2 years ago
- ☆30Updated 4 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- An ecosystem for digital reticular chemistry☆51Updated last year
- A Python library for prediction of polymeric material properties.☆20Updated 3 years ago
- ☆13Updated 2 years ago
- hierachical automation of the natural sciences☆22Updated 8 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- ☆26Updated 11 months ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆53Updated 3 weeks ago
- ☆48Updated 3 years ago
- ☆10Updated 2 years ago