Molecular simulation toolkit
☆20Sep 17, 2025Updated 5 months ago
Alternatives and similar repositories for mstk
Users that are interested in mstk are comparing it to the libraries listed below
Sorting:
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 2 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Feb 5, 2024Updated 2 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆14Feb 12, 2026Updated 3 weeks ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- ☆61Jul 10, 2025Updated 7 months ago
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 2 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated 11 months ago
- Backend for the Catalysis-hub database build with Flask, GraphQL and SQLAlchemy☆13Nov 24, 2025Updated 3 months ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆12Jul 14, 2021Updated 4 years ago
- Useful scripts in Computaional Material Science.☆19Jan 26, 2026Updated last month
- A ready-to-use energy diagram drawing program☆12Nov 23, 2023Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆64Updated this week
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆31Feb 28, 2022Updated 4 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- Crsytal simulation tools☆10Updated this week
- Thermodynamic Phase Diagram Generator☆58Mar 5, 2022Updated 4 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Oct 23, 2015Updated 10 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆14Sep 18, 2023Updated 2 years ago
- Monte Carlo Modeling of Secondary Electron Emission using fully DFT input☆19Mar 2, 2023Updated 3 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 6 years ago
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- ☆15Nov 7, 2022Updated 3 years ago
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆21Updated this week
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months ago
- Force field for ionic liquids☆73Dec 19, 2025Updated 2 months ago
- A Python package to compute and analyze transport properties.☆16Jul 27, 2025Updated 7 months ago
- Polarisable force field for ionic liquids☆17Feb 11, 2026Updated 3 weeks ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆21Mar 21, 2025Updated 11 months ago
- Conversion tool for molecular simulations☆225Jan 22, 2026Updated last month
- SIMD instructions for faster distance calculations.☆25Oct 13, 2025Updated 4 months ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- ☆19Oct 24, 2018Updated 7 years ago