Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with LAMMPS and VASP. The name Lava is derived from the “La” in LAMMPS and “va” in VASP. It provides a set of classes and functions to generate configurations, run lammps/vasp calculation, retrieve the output, postp…
☆17May 31, 2022Updated 4 years ago
Alternatives and similar repositories for LAVA
Users that are interested in LAVA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated last year
- A python interface of NEP☆73Oct 27, 2025Updated 8 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
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 4 years ago
- UF3: a python library for generating ultra-fast interatomic potentials☆72Feb 26, 2026Updated 4 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- MBX is an energy and force calculator for data-driven many-body simulations.☆49Jul 7, 2026Updated last week
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- A fully automated approach to determine the melting temperature of crystalline materials☆22Jul 23, 2024Updated last year
- ☆10Jun 29, 2026Updated 3 weeks ago
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆22Aug 20, 2025Updated 11 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆30Oct 14, 2021Updated 4 years ago
- ☆14Sep 14, 2025Updated 10 months ago
- FLAME: a library for atomistic modeling environments☆26Feb 21, 2025Updated last year
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆48Nov 12, 2021Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆30Oct 18, 2023Updated 2 years ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆89Nov 9, 2021Updated 4 years ago
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆47Jul 13, 2026Updated last week
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆17Mar 11, 2020Updated 6 years ago
- A python package to analyze Molecular Dynamics (MD) trajectories of amorphous Metal-Organic Frameworks (MOFs).☆13Aug 29, 2023Updated 2 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 5 months ago
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆21Feb 24, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 13 years ago
- How-to perform LAMMPS simulations☆16Nov 27, 2023Updated 2 years ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆24Oct 9, 2019Updated 6 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆23May 24, 2023Updated 3 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆40Jun 30, 2020Updated 6 years ago
- Tracking citations of atomistic simulation engines☆28Updated this week
- Material structure processing software based on ASE (Atomic Simulation Environment)☆77Updated this week
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Simple Molecular Dynamics code for Discovery-Driven approach to real gas properties.☆26Aug 23, 2022Updated 3 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 7 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 8 months ago
- ☆15Jan 30, 2022Updated 4 years ago
- a python package for simulation☆27Dec 9, 2024Updated last year
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 4 months ago