lanl / LAVA
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…
☆14Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for LAVA
- ☆13Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 9 months ago
- Code for automated fitting of machine learned interatomic potentials.☆41Updated this week
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆12Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated this week
- Random symmetric initialization of crystals☆19Updated 6 years ago
- 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)☆12Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆33Updated last week
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated last month
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆18Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆22Updated 6 months ago
- ☆21Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 4 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆14Updated 5 years ago
- ☆14Updated this week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 3 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated 11 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆12Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆28Updated 11 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆20Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆25Updated 3 years ago
- A collection of files related to machine learning force fields☆18Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 7 months ago
- ☆17Updated 3 years ago
- ☆16Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆12Updated 9 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year