HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 10.944 | 20.935 | 10.523 | 90.00 | 117.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.231 | 20.754 | 10.772 | 90.00 | 116.63 | 90.00 | -1413.720 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 10.838 | 20.772 | 10.108 | 90.00 | 116.92 | 90.00 | -190519.463 kJ/mol | 0.97% | Download CIF |
| UMA | P21/c (14) | 10.869 | 20.982 | 10.388 | 90.00 | 116.77 | 90.00 | -1404.910 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.235 | 20.712 | 10.787 | 90.00 | 116.68 | 90.00 | -1413.723 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.456 | 20.803 | 10.382 | 90.00 | 116.94 | 90.00 | -190519.076 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.819 | 20.933 | 10.491 | 90.00 | 117.67 | 90.00 | -1404.673 eV | 0.29% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.