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☆41Aug 25, 2026Updated 2 months ago
- The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.☆13Apr 15, 2023Updated 3 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- ☆17Apr 22, 2025Updated last year
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months 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.
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 6 years ago
- A simple framework for prototyping lattice evolution simulations e.g. cellular automata, lattice gas simulations, lattice Monte Carlo etc…☆15Jul 15, 2026Updated 3 months ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 6 months ago
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated last week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 3 years ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- ☆18Mar 24, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆19Jan 6, 2026Updated 9 months ago
- CRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing☆12Aug 17, 2026Updated 2 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials☆25Oct 14, 2026Updated 2 weeks ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 5, 2026Updated 3 weeks ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated 2 years ago
- ASE calculator for RASPA2☆12Feb 1, 2025Updated last year
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆27Sep 25, 2026Updated last month
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Long-timescale atomic dynamics: saddle search, NEB, OCI-NEB, and adaptive kinetic Monte Carlo.☆19Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Oct 19, 2026Updated last week
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆20Aug 19, 2024Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated 2 years ago
- Further development of FINALES☆15Mar 6, 2026Updated 7 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆25Jul 14, 2023Updated 3 years ago
- A universal file format for gas adsorption experiments☆22Oct 21, 2026Updated last week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated 2 years ago
- ☆13Jan 4, 2024Updated 2 years ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆43Updated this week
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated last year
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆34Oct 30, 2022Updated 4 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Updated this week