lipelopesoliveira / ForceFields

Related projects ⓘ

Alternatives and complementary repositories for ForceFields

• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆46Updated 2 weeks ago
• mtap-research / PACMAN-charge
  ☆15Updated last month
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆13Updated 5 months ago
• iRASPA / RUPTURA
  ☆28Updated 5 months ago
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• emmhald / open_metal_detector
  ☆26Updated 2 years ago
• tobacco-mofs / tobacco_3.0
  ☆48Updated 3 years ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆10Updated 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
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆34Updated last year
• nomad-coe / pyzeo
  Python interface for the zeo++ package
  ☆9Updated 3 months ago
• st4sd / nanopore-adsorption-experiment
  Uses the RASPA software package to simulate adsorption isotherms on nanoporous materials.
  ☆10Updated last year
• nakulrampal / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆13Updated last year
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆25Updated last year
• CMMRLab / LUNAR
  ☆21Updated last week
• ulissigroup / vasp-interactive
  ☆62Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆34Updated this week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆46Updated 6 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆53Updated 3 months ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆18Updated 7 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆20Updated last year
• jtcrum / zse
  Zeolite Simulation Environment
  ☆20Updated 5 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆30Updated 2 months ago
• imagdau / aseMolec
  ☆21Updated 7 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 …
  ☆14Updated 9 months ago
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 2 months ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated last week
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆47Updated 2 months ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆22Updated 6 months ago