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 | C2/c (15) | 27.748 | 5.649 | 16.437 | 90.00 | 93.39 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.772 | 5.615 | 17.031 | 90.00 | 90.08 | 90.00 | -1702.708 eV | 2.19% | Download CIF |
| MACE-OFF | C2/c (15) | 27.379 | 5.531 | 15.839 | 90.00 | 90.52 | 90.00 | -206334.404 kJ/mol | 1.44% | Download CIF |
| UMA Best | C2/c (15) | 27.761 | 5.650 | 16.439 | 90.00 | 93.38 | 90.00 | -1695.384 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.821 | 5.602 | 17.072 | 90.00 | 90.23 | 90.00 | -1702.701 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.223 | 5.427 | 16.310 | 90.00 | 90.48 | 90.00 | -206334.227 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.511 | 5.497 | 16.832 | 90.00 | 91.43 | 90.00 | -1695.279 eV | 1.17% | 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.