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 | I-4 (82) | 9.654 | 9.654 | 6.328 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I-4 (82) | 9.546 | 9.546 | 5.807 | 90.00 | 90.00 | 90.00 | -401.552 eV | 1.75% | Download CIF |
| MACE-OFF | I-4 (82) | 9.428 | 9.428 | 6.291 | 90.00 | 90.00 | 90.00 | -67378.222 kJ/mol | 0.88% | Download CIF |
| UMA Best | I-4 (82) | 9.683 | 9.683 | 6.342 | 90.00 | 90.00 | 90.00 | -400.718 eV | 0.13% | Download CIF |
| GAFF+MACE | I-4 (82) | 9.510 | 9.510 | 5.838 | 90.00 | 90.00 | 90.00 | -401.536 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | I-4 (82) | 9.280 | 9.280 | 6.544 | 90.00 | 90.00 | 90.00 | -67378.129 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | I-4 (82) | 9.630 | 9.630 | 6.437 | 90.00 | 90.00 | 90.00 | -400.703 eV | 0.37% | 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.