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) | 8.621 | 6.283 | 16.404 | 90.00 | 91.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.469 | 6.135 | 16.519 | 90.00 | 92.34 | 90.00 | -600.162 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 8.485 | 6.193 | 15.993 | 90.00 | 90.86 | 90.00 | -66520.986 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21 (4) | 8.627 | 6.288 | 16.414 | 90.00 | 91.11 | 90.00 | -597.215 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.490 | 6.066 | 16.500 | 90.00 | 93.01 | 90.00 | -599.995 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.414 | 6.014 | 16.393 | 90.00 | 90.50 | 90.00 | -66520.947 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21 (4) | 8.534 | 5.489 | 18.996 | 90.00 | 97.38 | 90.00 | -596.928 eV | 5.48% | 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.