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) | 9.712 | 10.193 | 20.943 | 90.00 | 96.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.590 | 10.052 | 20.008 | 90.00 | 94.87 | 90.00 | -1384.241 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 9.546 | 10.032 | 20.035 | 90.00 | 96.02 | 90.00 | -165639.636 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 9.700 | 10.173 | 20.899 | 90.00 | 96.13 | 90.00 | -1380.257 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.531 | 10.150 | 19.715 | 90.00 | 94.53 | 90.00 | -1384.281 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.484 | 10.170 | 19.978 | 90.00 | 95.11 | 90.00 | -165639.178 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.659 | 10.233 | 20.766 | 90.00 | 96.15 | 90.00 | -1379.791 eV | 0.30% | 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.