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) | 13.613 | 5.510 | 25.428 | 90.00 | 101.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.585 | 5.466 | 25.322 | 90.00 | 102.01 | 90.00 | -1344.004 eV | 0.26% | Download CIF |
| MACE-OFF | P21/c (14) | 13.463 | 5.412 | 25.065 | 90.00 | 101.54 | 90.00 | -156453.649 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 13.628 | 5.515 | 25.449 | 90.00 | 101.77 | 90.00 | -1340.438 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.040 | 5.441 | 25.790 | 90.00 | 109.92 | 90.00 | -1344.051 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.489 | 5.329 | 25.847 | 90.00 | 103.77 | 90.00 | -156453.412 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.618 | 5.451 | 26.748 | 90.00 | 105.50 | 90.00 | -1340.068 eV | 1.39% | 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.