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) | 6.945 | 10.452 | 29.499 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.237 | 10.074 | 28.162 | 90.00 | 90.00 | 90.00 | -1405.036 eV | 2.06% | Download CIF |
| MACE-OFF | P212121 (19) | 6.697 | 10.222 | 28.653 | 90.00 | 90.00 | 90.00 | -145610.053 kJ/mol | 1.44% | Download CIF |
| UMA Best | P212121 (19) | 6.945 | 10.452 | 29.496 | 90.00 | 90.00 | 90.00 | -1399.617 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.148 | 10.220 | 28.150 | 90.00 | 90.00 | 90.00 | -1404.966 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.692 | 10.235 | 28.665 | 90.00 | 90.00 | 90.00 | -145610.076 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.890 | 10.343 | 28.990 | 90.00 | 90.00 | 90.00 | -1399.537 eV | 0.60% | 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.