Alternatives and similar repositories for LAVA:

Users that are interested in LAVA are comparing it to the libraries listed below

• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• i-pi / tutorials-schools
  ☆16Updated 3 years ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆17Updated 3 weeks ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆20Updated 3 months ago
• initqp / somd
  Molecular dynamics package designed for the SIESTA DFT code.
  ☆14Updated 2 weeks ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆31Updated last year
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆25Updated 9 months ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 7 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 4 months ago
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆14Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆23Updated last year
• rashidrafeek / Quantum-ESPRESSO-scripts
  Python scripts to postprocess Quantum Espresso calclations.
  ☆18Updated 4 years ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆18Updated last year
• MFTabriz / slabcc
  SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…
  ☆15Updated 3 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆33Updated last month
• Chenghao-Wu / SMolSAT
  SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
  ☆13Updated 2 months ago
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆18Updated last year
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆26Updated last year
• 999938825 / easyvasp
  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
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆21Updated 8 months ago
• FedeDat / VASP-tutorial
  Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…
  ☆17Updated 2 years ago
• velocirobbie / make-graphitics
  ☆42Updated 4 years ago
• simongravelle / atb2lammps
  Convert files from the ATB repository to LAMMPS format
  ☆18Updated 3 months ago
• Iourarum / GOPY
  ☆26Updated 2 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆66Updated this week
• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago
• MDIL-SNU / AMP2
  ☆20Updated last year
• BingqingCheng / MLP-highP-H
  ☆17Updated 4 years ago