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) | 14.576 | 14.457 | 8.485 | 90.00 | 105.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.436 | 14.441 | 8.086 | 90.00 | 103.11 | 90.00 | -1128.234 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 14.211 | 14.295 | 8.245 | 90.00 | 105.49 | 90.00 | -124320.375 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 14.525 | 14.462 | 8.435 | 90.00 | 106.08 | 90.00 | -1122.611 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.441 | 14.437 | 8.086 | 90.00 | 103.58 | 90.00 | -1128.230 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.715 | 13.981 | 8.355 | 90.00 | 102.83 | 90.00 | -124320.411 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.442 | 14.464 | 8.393 | 90.00 | 105.08 | 90.00 | -1122.523 eV | 0.38% | 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.