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) | 27.205 | 5.022 | 14.450 | 90.00 | 113.13 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.046 | 5.000 | 14.430 | 90.00 | 113.01 | 90.00 | -1201.537 eV | 0.20% | Download CIF |
| MACE-OFF | C2/c (15) | 26.851 | 4.981 | 14.306 | 90.00 | 112.81 | 90.00 | -152526.941 kJ/mol | 0.55% | Download CIF |
| UMA Best | C2/c (15) | 27.211 | 5.023 | 14.451 | 90.00 | 113.12 | 90.00 | -1200.647 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.239 | 6.200 | 13.034 | 90.00 | 105.30 | 90.00 | -1201.234 eV | 8.70% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.341 | 6.070 | 14.081 | 90.00 | 106.51 | 90.00 | -152526.851 kJ/mol | 8.11% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.995 | 5.339 | 14.338 | 90.00 | 111.06 | 90.00 | -1200.566 eV | 2.12% | 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.