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 | C2 (5) | 24.755 | 5.516 | 11.641 | 90.00 | 101.30 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 24.668 | 5.449 | 11.674 | 90.00 | 100.09 | 90.00 | -1036.562 eV | 0.42% | Download CIF |
| MACE-OFF | C2 (5) | 24.390 | 5.387 | 11.556 | 90.00 | 101.11 | 90.00 | -132549.423 kJ/mol | 0.78% | Download CIF |
| UMA Best | C2 (5) | 24.781 | 5.523 | 11.660 | 90.00 | 101.26 | 90.00 | -1030.822 eV | 0.07% | Download CIF |
| GAFF+MACE | C2 (5) | 25.610 | 5.232 | 11.550 | 90.00 | 98.98 | 90.00 | -1036.554 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 25.493 | 5.094 | 11.915 | 90.00 | 105.21 | 90.00 | -132549.415 kJ/mol | 2.53% | Download CIF |
| GAFF+UMA | C2 (5) | 25.828 | 5.368 | 11.658 | 90.00 | 101.65 | 90.00 | -1030.812 eV | 1.23% | 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.