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 | Pna21 (33) | 12.768 | 4.690 | 37.599 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.472 | 5.078 | 37.043 | 90.00 | 90.00 | 90.00 | -1496.154 eV | 2.01% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.362 | 4.756 | 37.614 | 90.00 | 90.00 | 90.00 | -245325.642 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pna21 (33) | 12.834 | 4.762 | 37.599 | 90.00 | 90.00 | 90.00 | -1492.469 eV | 0.34% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.442 | 5.074 | 37.200 | 90.00 | 90.00 | 90.00 | -1496.181 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.181 | 4.819 | 37.577 | 90.00 | 90.00 | 90.00 | -245325.396 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.796 | 4.874 | 37.063 | 90.00 | 90.00 | 90.00 | -1492.326 eV | 0.93% | 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.