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) | 11.610 | 6.250 | 12.891 | 90.00 | 93.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.552 | 6.510 | 12.696 | 90.00 | 98.66 | 90.00 | -572.818 eV | 2.98% | Download CIF |
| MACE-OFF | P21/c (14) | 11.165 | 6.357 | 12.637 | 90.00 | 95.87 | 90.00 | -79863.398 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 11.686 | 6.330 | 13.044 | 90.00 | 93.31 | 90.00 | -570.667 eV | 0.54% | Download CIF |
| GAFF+MACE | P21 (4) | 11.180 | 6.252 | 12.716 | 90.00 | 97.72 | 90.00 | -572.622 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.331 | 6.321 | 12.566 | 90.00 | 94.57 | 90.00 | -79863.363 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 11.554 | 6.429 | 12.984 | 90.00 | 93.86 | 90.00 | -570.641 eV | 0.75% | 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.