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) | 13.468 | 14.238 | 9.990 | 90.00 | 90.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.233 | 14.111 | 9.229 | 90.00 | 92.04 | 90.00 | -1317.252 eV | 2.50% | Download CIF |
| MACE-OFF | P21/c (14) | 13.472 | 14.084 | 9.793 | 90.00 | 90.37 | 90.00 | -143356.438 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 13.499 | 14.265 | 10.010 | 90.00 | 90.56 | 90.00 | -1312.729 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.345 | 13.310 | 10.544 | 90.00 | 90.15 | 90.00 | -1317.032 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.960 | 13.301 | 9.880 | 90.00 | 91.69 | 90.00 | -143356.328 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.106 | 13.633 | 10.029 | 90.00 | 90.17 | 90.00 | -1311.843 eV | 1.60% | 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.