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) | 15.774 | 7.730 | 17.032 | 90.00 | 104.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.679 | 7.738 | 16.438 | 90.00 | 104.14 | 90.00 | -1367.357 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 15.416 | 7.442 | 16.640 | 90.00 | 103.88 | 90.00 | -139419.732 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 15.716 | 7.603 | 17.003 | 90.00 | 103.79 | 90.00 | -1363.960 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.665 | 7.717 | 16.459 | 90.00 | 103.97 | 90.00 | -1367.385 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.454 | 7.360 | 16.896 | 90.00 | 104.19 | 90.00 | -139419.677 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.610 | 7.594 | 17.040 | 90.00 | 105.10 | 90.00 | -1363.940 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.