NREL / m2pLinks
☆29Updated 10 months ago
Alternatives and similar repositories for m2p
Users that are interested in m2p are comparing it to the libraries listed below
Sorting:
- rule-based virtual polymer library generator☆36Updated this week
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆23Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆15Updated 2 weeks ago
- ☆24Updated 7 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 11 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆69Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated last year
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆24Updated 9 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆26Updated last month
- MLP training for molecular systems☆47Updated last week
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- A package for all physics based/related models☆51Updated 8 months ago
- ☆68Updated last week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆38Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 3 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Draw molecules with plotly!☆47Updated 2 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆40Updated last month
- ☆17Updated 4 years ago
- An open-source effort towards accessible polymer data☆33Updated 4 years ago
- ☆48Updated 9 months ago