Alternatives and similar repositories for aiida-raspa

Users that are interested in aiida-raspa are comparing it to the libraries listed below

• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆15Updated 2 years ago
• haoyuanchen / RASPA-tools
  A collection of tools I created related to the molecular simulations package RASPA.
  ☆10Updated last year
• iRASPA / RUPTURA
  ☆34Updated 5 months ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆13Updated 2 years ago
• lsmo-epfl / aiida-lsmo
  AiiDA workflows for the LSMO laboratory at EPFL
  ☆10Updated last year
• mtap-research / PACMAN-charge
  ☆21Updated 2 months ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆38Updated last year
• snurr-group / pacmof
  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
• mtap-research / CoRE-MOF-Tools
  ☆19Updated last week
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆28Updated 2 years ago
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆14Updated 2 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆35Updated 3 months ago
• uowoolab / MEPO-ML
  A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.
  ☆13Updated this week
• nomad-coe / pyzeo
  Python interface for the zeo++ package
  ☆10Updated 10 months ago
• lrcfmd / ICSDClient
  A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…
  ☆19Updated 7 months ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated this week
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆31Updated 2 months ago
• emmhald / open_metal_detector
  ☆29Updated 3 years ago
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆17Updated 5 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• hspark1212 / crystal-gnn
  A Benchmarking Framework for Crystal GNNs
  ☆18Updated last year
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆12Updated last year
• gabkrenzer / vaspMD
  A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…
  ☆21Updated 2 years ago
• nakulrampal / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆14Updated last year
• fairen-group / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆21Updated 2 years ago
• jtcrum / zse
  Zeolite Simulation Environment
  ☆21Updated last year
• arung-northwestern / pacmof
  PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …
  ☆11Updated 7 months ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 3 months ago