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) | 6.425 | 9.854 | 13.205 | 93.97 | 102.21 | 107.57 | - | - | Download CIF |
| MACE | P-1 (2) | 6.253 | 9.467 | 12.594 | 92.60 | 102.48 | 106.38 | -513.153 eV | 2.14% | Download CIF |
| MACE-OFF | P-1 (2) | 6.282 | 9.603 | 12.840 | 93.94 | 102.23 | 107.28 | -61322.683 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 6.429 | 9.857 | 13.210 | 93.98 | 102.19 | 107.55 | -510.520 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.256 | 9.410 | 12.524 | 92.87 | 101.60 | 106.16 | -513.156 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.188 | 9.451 | 12.884 | 94.68 | 100.91 | 106.44 | -61322.682 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.304 | 9.568 | 13.505 | 94.93 | 101.48 | 106.50 | -510.512 eV | 1.43% | 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.