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 (4) | 7.570 | 3.960 | 11.370 | 90.00 | 90.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.422 | 3.898 | 11.124 | 90.00 | 90.28 | 90.00 | -216.152 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 7.520 | 3.914 | 11.294 | 90.00 | 90.72 | 90.00 | -29958.131 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21 (4) | 7.574 | 3.962 | 11.378 | 90.00 | 90.23 | 90.00 | -215.377 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.401 | 3.897 | 11.066 | 90.00 | 90.33 | 90.00 | -216.148 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.478 | 3.915 | 11.184 | 90.00 | 92.87 | 90.00 | -29958.127 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 7.545 | 4.012 | 11.284 | 90.00 | 91.86 | 90.00 | -215.352 eV | 0.56% | 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.