Alternatives and similar repositories for aiida-lsmo

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

• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆13Updated 2 years ago
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• SimonEnsemble / PoreMatMod.jl
  a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…
  ☆17Updated last year
• nomad-coe / pyzeo
  Python interface for the zeo++ package
  ☆10Updated 10 months ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆29Updated 2 years ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆33Updated 2 months ago
• haoyuanchen / RASPA-tools
  A collection of tools I created related to the molecular simulations package RASPA.
  ☆11Updated last year
• 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
• Atomic-Samplers / quansino
  `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms
  ☆26Updated this week
• globus-labs / mof-generation-at-scale
  Create new MOFs by combining generative AI and simulation on HPC
  ☆25Updated last month
• hspark1212 / crystal-gnn
  A Benchmarking Framework for Crystal GNNs
  ☆19Updated last year
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆12Updated last year
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 10 months ago
• mtap-research / PACMAN-charge
  ☆21Updated 3 months ago
• wengroup / matten
  MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
  ☆38Updated last month
• iRASPA / RUPTURA
  ☆36Updated 5 months ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆26Updated last year
• LopezGroup-ICIQ / amuse
  Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
  ☆22Updated 8 months ago
• peteboyd / tobascco
  ☆16Updated 2 years ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆58Updated this week
• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆15Updated 2 years ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆19Updated 3 months ago
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆15Updated last year
• IonRepo / IonDiff
  Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.
  ☆13Updated 2 weeks ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated 2 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 8 months ago
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆14Updated 3 months ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆37Updated last week
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year