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) | 6.423 | 11.119 | 30.666 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 6.422 | 11.097 | 30.670 | 90.00 | 90.00 | 90.00 | -1496.813 eV | 0.04% | Download CIF |
| MACE-OFF | P212121 (19) | 6.215 | 10.675 | 30.270 | 90.00 | 90.00 | 90.00 | -157949.586 kJ/mol | 1.42% | Download CIF |
| UMA | P212121 (19) | 6.420 | 10.967 | 30.608 | 90.00 | 90.00 | 90.00 | -1493.320 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.426 | 10.957 | 30.771 | 90.00 | 90.00 | 90.00 | -1496.697 eV | 0.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.412 | 10.708 | 30.190 | 90.00 | 90.00 | 90.00 | -157949.675 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.378 | 10.975 | 30.531 | 90.00 | 90.00 | 90.00 | -1493.207 eV | 0.40% | 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.