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) | 6.187 | 9.241 | 20.518 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.245 | 9.212 | 20.565 | 90.00 | 90.00 | 90.00 | -803.528 eV | 0.25% | Download CIF |
| MACE-OFF | P212121 (19) | 6.169 | 9.016 | 20.300 | 90.00 | 90.00 | 90.00 | -121513.892 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 6.183 | 9.244 | 20.588 | 90.00 | 90.00 | 90.00 | -800.417 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.970 | 9.553 | 20.587 | 90.00 | 90.00 | 90.00 | -802.634 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.315 | 8.775 | 20.080 | 90.00 | 90.00 | 90.00 | -121512.859 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.174 | 9.392 | 20.545 | 90.00 | 90.00 | 90.00 | -798.520 eV | 0.33% | 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.