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Scripts for fitting LJ parameters to QM energies & forces

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README

README

 
 

analyze.py

analyze.py

 
 

analyze2.f90

analyze2.f90

 
 

analyze2.pyf

analyze2.pyf

 
 

arc2gauss.py

arc2gauss.py

 
 

arc2inp.py

arc2inp.py

 
 

cluster.py

cluster.py

 
 

efcalc.py

efcalc.py

 
 

ljopt.py

ljopt.py

 
 

readarc.py

readarc.py

 
 

readgauss.py

readgauss.py

 
 

readkey.py

readkey.py

 
 

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        Scripts for fitting LJ parameters to QM energies & forces
      




  



  
  

  

    
      
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