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) | 9.610 | 23.456 | 12.190 | 90.00 | 126.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.227 | 23.289 | 12.449 | 90.00 | 126.50 | 90.00 | -1531.228 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 9.517 | 23.316 | 12.107 | 90.00 | 126.95 | 90.00 | -161921.820 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21/c (14) | 9.622 | 23.475 | 12.206 | 90.00 | 126.94 | 90.00 | -1526.156 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.463 | 21.720 | 11.968 | 90.00 | 122.92 | 90.00 | -1530.326 eV | 3.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.070 | 22.339 | 11.647 | 90.00 | 120.87 | 90.00 | -161921.610 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.432 | 22.063 | 11.958 | 90.00 | 122.70 | 90.00 | -1525.565 eV | 3.13% | 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.