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) | 10.557 | 11.341 | 11.379 | 109.40 | 96.96 | 109.12 | - | - | Download CIF |
| MACE | P-1 (2) | 10.447 | 10.997 | 11.121 | 109.53 | 109.24 | 95.35 | -762.656 eV | 3.48% | Download CIF |
| MACE-OFF Best | P-1 (2) | 10.273 | 10.724 | 11.137 | 106.83 | 98.28 | 109.78 | -77221.573 kJ/mol | 2.13% | Download CIF |
| UMA | P-1 (2) | 10.484 | 11.231 | 11.251 | 109.18 | 109.35 | 96.66 | -758.831 eV | 2.79% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.068 | 11.044 | 11.769 | 117.58 | 108.21 | 90.18 | -762.694 eV | 5.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.774 | 11.282 | 11.548 | 117.11 | 109.53 | 91.43 | -77221.567 kJ/mol | 5.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.152 | 11.311 | 11.805 | 117.01 | 108.59 | 92.39 | -758.773 eV | 4.64% | 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.