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 (4) | 7.493 | 9.953 | 8.579 | 90.00 | 105.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.414 | 9.838 | 8.540 | 90.00 | 105.46 | 90.00 | -412.727 eV | 0.45% | Download CIF |
| MACE-OFF | P21 (4) | 7.427 | 9.833 | 8.571 | 90.00 | 106.14 | 90.00 | -55831.801 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21 (4) | 7.502 | 9.967 | 8.593 | 90.00 | 105.57 | 90.00 | -410.663 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 7.391 | 9.694 | 8.641 | 90.00 | 105.81 | 90.00 | -412.722 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.686 | 9.604 | 8.462 | 90.00 | 108.61 | 90.00 | -55831.769 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21 (4) | 7.891 | 9.746 | 8.510 | 90.00 | 108.29 | 90.00 | -410.619 eV | 1.62% | 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.