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) | 7.243 | 18.471 | 21.058 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.225 | 17.820 | 20.671 | 90.00 | 90.00 | 90.00 | -1905.740 eV | 0.93% | Download CIF |
| MACE-OFF | P212121 (19) | 7.002 | 18.041 | 20.513 | 90.00 | 90.00 | 90.00 | -187797.516 kJ/mol | 1.37% | Download CIF |
| UMA Best | P212121 (19) | 7.183 | 18.372 | 20.998 | 90.00 | 90.00 | 90.00 | -1895.559 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.474 | 16.773 | 20.608 | 90.00 | 90.00 | 90.00 | -1906.408 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.009 | 17.992 | 20.393 | 90.00 | 90.00 | 90.00 | -187797.546 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.150 | 18.295 | 20.891 | 90.00 | 90.00 | 90.00 | -1895.539 eV | 0.51% | 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.