MolSSI-Education / periodic-tableLinks
☆12Updated last month
Alternatives and similar repositories for periodic-table
Users that are interested in periodic-table are comparing it to the libraries listed below
Sorting:
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆60Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- An engine for electrostatic ML embedding for multiscale modelling.☆24Updated last month
- A Python library for constructing polymer topologies and coordinates☆15Updated last month
- fast functionalisation of molecules☆37Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 9 months ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆25Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Quantum to Molecular Mechanics (Q2MM)☆25Updated last month
- Gromacs topology template generator☆15Updated 4 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆79Updated this week
- Poltype 2: Automated Parameterization for AMOEBA☆46Updated 2 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- QM/MM Study Group☆15Updated 6 years ago
- Python code for learning Molecular Dynamics simulations☆53Updated 4 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated this week
- Flexible storage of chemical topology for molecular simulation☆63Updated this week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- ☆51Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Updated last week
- MLP training for molecular systems☆53Updated last week