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 | Cmc21 (36) | 14.046 | 9.607 | 5.903 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Cmc21 (36) | 13.064 | 9.846 | 5.820 | 90.00 | 90.00 | 90.00 | -465.030 eV | 1.81% | Download CIF |
| MACE-OFF | Cmc21 (36) | 14.377 | 9.231 | 5.830 | 90.00 | 90.00 | 90.00 | -96178.992 kJ/mol | 1.25% | Download CIF |
| UMA Best | Cmc21 (36) | 14.143 | 9.666 | 5.940 | 90.00 | 90.00 | 90.00 | -461.722 eV | 0.32% | Download CIF |
| GAFF+MACE | Cmc21 (36) | 13.228 | 10.095 | 5.672 | 90.00 | 90.00 | 90.00 | -232.501 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | Cmc21 (36) | 14.521 | 9.187 | 5.799 | 90.00 | 90.00 | 90.00 | -48089.488 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | Cmc21 (36) | 14.052 | 10.094 | 5.952 | 90.00 | 90.00 | 90.00 | -230.843 eV | 0.99% | 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.