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 | P212121 (19) | 8.051 | 9.142 | 20.368 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.011 | 9.044 | 19.768 | 90.00 | 90.00 | 90.00 | -1010.612 eV | 0.75% | Download CIF |
| MACE-OFF | P212121 (19) | 7.963 | 9.074 | 20.165 | 90.00 | 90.00 | 90.00 | -114425.301 kJ/mol | 0.47% | Download CIF |
| UMA Best | P212121 (19) | 8.027 | 9.106 | 20.238 | 90.00 | 90.00 | 90.00 | -1005.272 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.972 | 9.036 | 19.756 | 90.00 | 90.00 | 90.00 | -1010.574 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.942 | 9.064 | 19.986 | 90.00 | 90.00 | 90.00 | -114425.401 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.001 | 9.175 | 20.112 | 90.00 | 90.00 | 90.00 | -1005.173 eV | 0.37% | 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.