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mpi_dftb
7aab6807
·
Added mpi paralllization for multinode application. Still needs to be verified
·
Nov 18, 2024
main
default
74702062
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improve clustered selection
·
Nov 10, 2024
dftb_interface
10b52b12
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removed erroneous files
·
Nov 08, 2024
dftb_gas_phase
c0d4f00e
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Merge branch 'dftb_gas_phase' of...
·
Jul 09, 2024
selection_fixes
b4a33157
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fix structure of selection + postprocessing
·
May 27, 2024
structure_clustering
9cd7c282
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Adding the mean_fitness tool
·
Feb 29, 2024
algin_structures
a8dbbd16
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recalculation: sample structures within a cluster according to their NRE
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Feb 28, 2024
strip_hydrogen
47c19837
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update gitignore
·
Feb 01, 2024
gaussian_recalculate
f0c2eeaa
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improvements in OutputAllStructuresChemcraft.py
·
Jul 27, 2023
Quantum_machine_learning
39e56923
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clustering skript and some changes in ml.py
·
Jan 18, 2023