Javeed Ahmad Dar

How should i decide the cutoff to remove any structure?

{ "atomic_deformation_cost" : 0.166758947604, "best_score" : -43.362576690000, "energy" : -43.362576690000, "final_path" : "/data/javeedd/CE/Na_Sn_data/casm_0.5/G56/properties.calc.json", "has_all_required_properties" : true, "has_any_required_properties" : true, "import_additional_files" : false, "import_properties" : true, "import_structure_file" : false, "initial_path" :...

No, the relaxed structures looks highly distorted. Mostly the structures in my case have this much deformation costs, but CE could predict their energies except some structures, i have RMS...

What do you mean by another parent crystal? Sn has two crystal structures i.e., BCT and DC, so i took the BCT one and constructed my CE based on that,...

There are some intermetallics for this system. Moreover, since CE could predict the energies of distorted structures within a reasonable error, what should i do? By including the configurations with...

Can you explain a bit how to copy the original project and import the new structures to improve the CE fit. I am doing my DFT calculation outside CASM project....

I already have a casm project and now from the MC sumulations I found i need to include more structures, so i will do the DFT calculations of those new...

Also, during the weight optimisation for obtaining the best fit with LASSO, what can be the maximum value of the weight? any guidelines?

> I have my casm learn input file with some compositions, How to choose the chemical potential range to include all the compositions? is it necessary it should include all...

"is_converged" : [ true, true, true, true, true, true, true, true, true, true, true, true, true ], "is_equilibrated" : [ true, true, true, true, true, true, true, true, true, true,...