This file will become your README and also the index of your documentation.
pip install sd_playground
Sample .extxyz file
6
Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.72277796 pbc="F F F"
C -4.39717532 0.45862809 0.21702657 -0.18151511 0.05850097 0.13081778
C -2.94286277 0.05608291 -0.18477177 -0.16020996 -0.23942713 0.03291429
H -5.21669565 0.88484577 0.64266869 0.05071129 -0.05380770 -0.03889682
H -1.90013400 0.00152267 -1.20740881 0.18335168 -0.01440920 -0.03079471
H -2.98511377 -0.91700246 -0.01641436 -0.04463599 0.15749010 -0.05964312
H -1.88076267 0.78191861 0.19645347 0.15229809 0.09165296 -0.03439742
6
Properties=species:S:1:pos:R:3:forces:R:3 energy=-77.72556665 pbc="F F F"
C -4.39771858 0.45860842 0.21671469 -0.18157517 0.06046145 0.12863659
C -2.94183576 0.05886248 -0.18618871 -0.16016631 -0.22654441 0.03453582
H -5.21619155 0.87590954 0.64995253 0.05267007 -0.05730135 -0.03867837
H -1.90213722 -0.01348076 -1.20396140 0.18288943 -0.01939740 -0.03194214
H -2.98375524 -0.91411336 -0.01203578 -0.04480964 0.15509685 -0.05993060
H -1.88642704 0.76985041 0.20208937 0.15099163 0.08768488 -0.03262130