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) | 18.291 | 12.993 | 13.064 | 90.00 | 130.09 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.937 | 12.410 | 13.110 | 90.00 | 130.24 | 90.00 | -1572.594 eV | 1.14% | Download CIF |
| MACE-OFF | C2/c (15) | 16.755 | 12.859 | 12.764 | 90.00 | 125.34 | 90.00 | -206643.860 kJ/mol | 2.39% | Download CIF |
| UMA Best | C2/c (15) | 18.297 | 13.000 | 13.064 | 90.00 | 130.07 | 90.00 | -1567.498 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.134 | 12.191 | 13.900 | 90.00 | 120.90 | 90.00 | -1572.893 eV | 5.82% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.026 | 12.933 | 14.441 | 90.00 | 117.35 | 90.00 | -206643.560 kJ/mol | 6.90% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.661 | 12.997 | 14.610 | 90.00 | 117.40 | 90.00 | -1566.891 eV | 6.46% | 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.