Ramprasad-Group / polygaLinks
☆11Updated 2 years ago
Alternatives and similar repositories for polyga
Users that are interested in polyga are comparing it to the libraries listed below
Sorting:
- rule-based virtual polymer library generator☆36Updated this week
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 3 weeks ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆32Updated 9 months ago
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆48Updated 9 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆20Updated 10 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆28Updated 9 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 6 months ago
- ☆18Updated 10 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- ☆29Updated 9 months ago
- The architector python package - for 3D metal complex design. C22085☆54Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆38Updated last month
- ☆25Updated 10 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- ☆32Updated 4 years ago
- Python program for modelling and simulating polymers.☆36Updated 3 weeks ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- ☆43Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- AIMNet-NSE model☆43Updated last year