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oximachinerunner
oximachinerunner PublicForked from kjappelbaum/oximachinerunner
An easy API for using oximachine.
Python
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QuickFF
QuickFF PublicForked from molmod/QuickFF
A Python code to quickly derive ab initio parameterized force fields.
Python
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piezoelectric_screening
piezoelectric_screening PublicPerform highthroughput piezoelectric calculations and checks on the output of the calculations
Python
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RotationalAngle_NitroMIL53
RotationalAngle_NitroMIL53 PublicCalculating the rotation angle in NO2-MIL-53 for CP2K trajectory file (.xyz)
Python
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