s-nanjo / SpacierLinks
☆12Updated 9 months ago
Alternatives and similar repositories for Spacier
Users that are interested in Spacier are comparing it to the libraries listed below
Sorting:
- rule-based virtual polymer library generator☆42Updated last month
- Create atomistic structures with ASE, rdkit and packmol☆15Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆14Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated last week
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated last month
- The architector python package - for 3D metal complex design. C22085☆65Updated 3 weeks ago
- ☆34Updated 10 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆21Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- Shared repo for trajectory analysis and infrastructure development☆21Updated last year
- ☆78Updated 3 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated 3 weeks ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- ☆60Updated last week
- ☆31Updated last month
- tmQM dataset files☆53Updated 5 months ago
- A fully featured ASE calculator for xTB☆21Updated 10 months ago
- ☆23Updated 2 years ago
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- MLP training for molecular systems☆52Updated last week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated last year
- ☆15Updated 4 years ago