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) | 7.978 | 19.386 | 8.304 | 90.00 | 97.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.260 | 19.560 | 7.600 | 90.00 | 96.33 | 90.00 | -812.900 eV | 2.22% | Download CIF |
| MACE-OFF | P21/c (14) | 7.509 | 19.311 | 7.284 | 90.00 | 92.67 | 90.00 | -102721.323 kJ/mol | 3.50% | Download CIF |
| UMA Best | P21/c (14) | 7.897 | 19.384 | 8.195 | 90.00 | 96.86 | 90.00 | -809.856 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.292 | 19.403 | 7.630 | 90.00 | 97.22 | 90.00 | -812.852 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.682 | 19.539 | 8.088 | 90.00 | 96.87 | 90.00 | -103448.258 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.880 | 19.214 | 8.241 | 90.00 | 97.66 | 90.00 | -809.806 eV | 0.53% | 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.