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) | 14.781 | 9.070 | 22.091 | 90.00 | 113.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.481 | 8.755 | 21.557 | 90.00 | 112.40 | 90.00 | -1430.361 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 14.868 | 8.628 | 22.056 | 90.00 | 112.35 | 90.00 | -176058.350 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 14.799 | 8.970 | 22.129 | 90.00 | 113.06 | 90.00 | -1424.630 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.399 | 8.578 | 21.661 | 90.00 | 111.23 | 90.00 | -1430.373 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.598 | 8.442 | 22.236 | 90.00 | 110.56 | 90.00 | -176058.343 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.544 | 8.575 | 22.230 | 90.00 | 110.45 | 90.00 | -1424.699 eV | 1.53% | 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.