jtcrum / zse

Related projects ⓘ

Alternatives and complementary repositories for zse

• tobacco-mofs / tobacco_3.0
  ☆48Updated 3 years ago
• mtap-research / PACMAN-charge
  ☆15Updated last month
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆34Updated last year
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆46Updated 2 months ago
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆13Updated 5 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆46Updated 6 months ago
• ulissigroup / vasp-interactive
  ☆62Updated last year
• iRASPA / RUPTURA
  ☆28Updated 5 months ago
• emmhald / open_metal_detector
  ☆26Updated 2 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆25Updated last year
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆57Updated 3 months ago
• kjappelbaum / mofchecker
  Basic sanity checks for MOFs.
  ☆22Updated last year
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆11Updated 3 months ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆26Updated last week
• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆46Updated 2 weeks ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆10Updated last year
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆53Updated 3 months ago
• nomad-coe / pyzeo
  Python interface for the zeo++ package
  ☆9Updated 3 months ago
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆15Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆32Updated 10 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• CMMRLab / LUNAR
  ☆21Updated last week
• fairen-group / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆20Updated last year
• zhaoqy1996 / YARP
  ☆36Updated 2 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆21Updated last month
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 2 years ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆36Updated last year