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 | P-1 (2) | 7.920 | 12.467 | 16.888 | 109.22 | 90.53 | 108.51 | - | - | Download CIF |
| MACE | P-1 (2) | 7.766 | 11.884 | 16.283 | 73.35 | 89.97 | 70.93 | -920.660 eV | 8.55% | Download CIF |
| MACE-OFF | P-1 (2) | 7.796 | 12.194 | 16.270 | 71.69 | 89.96 | 71.36 | -114210.168 kJ/mol | 8.20% | Download CIF |
| UMA Best | P-1 (2) | 7.901 | 12.445 | 16.852 | 109.31 | 90.27 | 108.48 | -915.977 eV | 0.14% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.590 | 7.780 | 16.213 | 90.00 | 107.89 | 90.00 | -1841.342 eV | 42.90% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.250 | 7.741 | 16.336 | 90.00 | 111.21 | 90.00 | -228420.081 kJ/mol | 44.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.856 | 12.426 | 16.445 | 110.48 | 90.00 | 108.43 | -916.058 eV | 0.80% | 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.