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Materials Studio
0.0
Modules
Amorphous Cell
0.0051813471502590676
CASTEP
0.16580310880829016
COMPASS
0.0
COMPASS III
0.0
Classical Simulations
0.025906735751295335
DMol3
0.0
Forcite
0.0
GULP
0.0051813471502590676
ONETEP
1.0
Quantum Mechanics
1.0
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0.0
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0.1
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0.0
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0.1
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0.05
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0.4
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0.25
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1.0
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0.3
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0.85
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0.8
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0.45
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0.35
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0.55
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0.65
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0.7
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0.45
2024
0.25
2025
0.25
2026
0.05
Keywords
onetep
1.0
target
0.9226190476190477
linear
0.44047619047619047
scaling
0.44047619047619047
energy
0.3392857142857143
large
0.2916666666666667
chemical
0.27380952380952384
between
0.19642857142857142
scale
0.14285714285714285
accuracy
0.13095238095238096
potential
0.08928571428571429
mechanical
0.07738095238095238
experimental
0.05357142857142857
order
0.041666666666666664
applied
0.03571428571428571
small
0.03571428571428571
basis
0.02976190476190476
including
0.023809523809523808
protein
0.023809523809523808
review
0.017857142857142856
binding
0.011904761904761904
well
0.011904761904761904
band
0.0
charge
0.0
complex
0.0
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