Alternatives and similar repositories for intermat:

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

• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆17Updated last month
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆40Updated this week
• usnistgov / atomgpt
  AtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design https://www.youtube.com/watch?v=7v2WYvwGhy8
  ☆40Updated 2 weeks ago
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆45Updated last month
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆40Updated 2 months ago
• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆52Updated this week
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆25Updated 9 months ago
• emmhald / open_metal_detector
  ☆26Updated 2 years ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆84Updated this week
• MorrowChem / RingsStatisticsMatter.jl
  Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
  ☆12Updated last year
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆61Updated last year
• ulissigroup / vasp-interactive
  ☆65Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆34Updated last week
• tobacco-mofs / tobacco_3.0
  ☆51Updated 3 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆26Updated 2 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…
  ☆17Updated 3 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆69Updated 3 months ago
• 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 …
  ☆16Updated last year
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆26Updated last year
• CederGroupHub / s4
  Solid-state synthesis science analyzer. Thermo, features, ML, and more.
  ☆24Updated 2 years ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆31Updated last month
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆19Updated 8 months ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆11Updated 2 years ago
• usnistgov / atomvision
  Deep learning framework for atomistic image data
  ☆31Updated 3 weeks ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆37Updated last week
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆24Updated this week
• hyllios / CGAT
  Crystal graph attention neural networks for materials prediction
  ☆27Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated 8 months ago