lanl / LAVALinks
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…
☆16Updated 3 years ago
Alternatives and similar repositories for LAVA
Users that are interested in LAVA are comparing it to the libraries listed below
Sorting:
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- ☆18Updated 4 years ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- ☆69Updated 2 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Random symmetric initialization of crystals☆22Updated 7 years ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- ☆27Updated 9 months ago
- ☆17Updated 4 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- ☆22Updated 2 years ago
- LAMMPS plugin for AiiDA☆25Updated last week
- 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)☆13Updated 4 years ago
- Tool for finding atomic environments in crystal structures☆22Updated 4 months ago
- ☆45Updated 5 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 6 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 2 weeks ago