Minimum energy path tools for atomistic simulations
☆11Jul 21, 2026Updated 3 months ago
Alternatives and similar repositories for mep
Users that are interested in mep 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 collection of basic routines for Molecular Dynamics simulations implemented in Julia☆13Nov 4, 2025Updated 11 months ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆11Jul 2, 2026Updated 3 months ago
- Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)☆10Aug 23, 2019Updated 7 years ago
- A fully automated approach to determine the melting temperature of crystalline materials☆22Sep 21, 2026Updated last month
- Collection of some analytical bond order potentials ( listed in the LAMMPS format) from literature☆19Dec 12, 2022Updated 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.
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆40Jun 30, 2020Updated 6 years ago
- Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)☆10Feb 26, 2025Updated last year
- A high performance mapping class to construct ElM2D plots from large datasets of inorganic compositions.☆10Oct 8, 2026Updated 2 weeks ago
- ☆16Oct 1, 2023Updated 3 years ago
- ☆20Apr 30, 2026Updated 5 months ago
- Efficient misspecification uncertainties for linear regression☆19Updated this week
- 2nd order Langevin integrator written in cython/python☆10Dec 26, 2011Updated 14 years ago
- Finds the committor function, the reactive current, and the transition rate for 2D problems using finite element method on mesh generated…☆11Jun 6, 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.
- Software package for spin dynamics☆15Oct 19, 2026Updated last week
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Computation of lattice Green function for dislocation topologies☆12Dec 21, 2018Updated 7 years ago
- The TurboGAP code☆22Oct 1, 2026Updated 3 weeks ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Oct 12, 2026Updated 2 weeks ago
- Threaded implementation of grid-based Bader charge analysis.☆18Oct 19, 2023Updated 3 years ago
- A general parser for VASP☆16Updated this week
- Tools and python module to assist in tabulation of pair and EAM potentials for atomistic simulation.☆13Dec 22, 2022Updated 3 years ago
- A software for mapping energy landscape with a variety of methods, using classical potentials. Based on the LAMMPS MD package.☆12Jan 29, 2021Updated 5 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.
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 7 months ago
- Analyze correlations in lithium-ion diffusion trajectories☆10Apr 24, 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 last year
- A Julia package for fitting the equation of state of solids, and more☆16Jun 18, 2026Updated 4 months ago
- Predict materials properties using only the composition information!☆18Jun 4, 2025Updated last year
- This is a simple Python library for interacting with the REST interface of an instance of Cordra☆10May 20, 2022Updated 4 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆28Dec 17, 2025Updated 10 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- 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.
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 4 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 9 months ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆17Sep 11, 2026Updated last month
- Group Equivariant Linear Maps☆11Jun 4, 2021Updated 5 years ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆189Oct 17, 2025Updated last year
- VELAS is a user-friendly open-source toolbox for the visualization and analysis of elastic anisotropy written in GNU Octave that can be u…☆21May 13, 2025Updated last year
- FEMBasis contains interpolation routines for finite element function spaces. Given ansatz and coordinates of domain, shape functions are …☆14Mar 4, 2021Updated 5 years ago