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 | Cc (9) | 11.421 | 6.019 | 10.177 | 90.00 | 104.62 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.401 | 6.214 | 10.088 | 90.00 | 106.20 | 90.00 | -422.678 eV | 2.32% | Download CIF |
| MACE-OFF | Cc (9) | 11.467 | 6.047 | 10.074 | 90.00 | 108.49 | 90.00 | -65820.081 kJ/mol | 0.67% | Download CIF |
| UMA Best | Cc (9) | 11.380 | 6.030 | 10.156 | 90.00 | 104.64 | 90.00 | -419.054 eV | 0.13% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.311 | 6.228 | 10.116 | 90.00 | 105.92 | 90.00 | -422.684 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.467 | 6.047 | 10.074 | 90.00 | 108.49 | 90.00 | -65820.081 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | Cc (9) | 11.349 | 6.040 | 10.148 | 90.00 | 104.64 | 90.00 | -419.052 eV | 0.21% | 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.