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) | 15.060 | 10.260 | 20.203 | 90.00 | 111.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.074 | 10.435 | 20.428 | 90.00 | 112.03 | 90.00 | -1975.002 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 14.497 | 9.910 | 20.086 | 90.00 | 111.41 | 90.00 | -208633.519 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 14.976 | 10.235 | 20.250 | 90.00 | 111.76 | 90.00 | -1961.755 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.350 | 9.849 | 20.552 | 90.00 | 107.21 | 90.00 | -1974.137 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.446 | 9.516 | 20.420 | 90.00 | 108.25 | 90.00 | -208633.671 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.823 | 9.648 | 20.867 | 90.00 | 109.34 | 90.00 | -1961.693 eV | 2.03% | 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.