A Python package for LAMMPS analysis tools
☆18Mar 27, 2025Updated last year
Alternatives and similar repositories for mdproptools
Users that are interested in mdproptools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A software for automating materials science computations☆39Apr 20, 2026Updated 3 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- ☆16Apr 22, 2025Updated last year
- ☆17Mar 24, 2025Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Updated this week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 3 months ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆27Oct 4, 2024Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆25Jul 14, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆20Aug 19, 2024Updated last year
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jul 13, 2026Updated last week
- A universal file format for gas adsorption experiments☆22Jun 30, 2026Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆86Jul 13, 2026Updated last week
- ☆13Jan 4, 2024Updated 2 years ago
- Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)☆134Jul 14, 2026Updated last week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 13 years ago
- ☆32Nov 4, 2024Updated last year
- Python toolkit for molecular dynamics analysis☆39Updated this week
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆14Jun 3, 2026Updated last month
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆34Oct 30, 2022Updated 3 years ago
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆16Jan 6, 2026Updated 6 months ago
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated 10 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Examples for the VSRL-Framework☆11Sep 17, 2025Updated 10 months ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆68Updated this week
- Examples and utilities for molecular dynamics simulations☆15May 18, 2026Updated 2 months ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆89Jul 14, 2025Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Statistical Mechanics on Lattices☆99Jul 14, 2026Updated last week