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 | P21 (4) | 5.236 | 10.873 | 16.144 | 90.00 | 91.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.188 | 10.609 | 16.040 | 90.00 | 92.90 | 90.00 | -607.970 eV | 0.82% | Download CIF |
| MACE-OFF | P21 (4) | 5.109 | 10.545 | 15.823 | 90.00 | 90.24 | 90.00 | -73783.357 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21 (4) | 5.212 | 10.828 | 16.103 | 90.00 | 91.10 | 90.00 | -607.078 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 5.231 | 10.525 | 16.061 | 90.00 | 93.14 | 90.00 | -607.970 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.158 | 10.462 | 15.703 | 90.00 | 90.26 | 90.00 | -73783.359 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 5.255 | 10.676 | 15.962 | 90.00 | 90.24 | 90.00 | -607.030 eV | 0.64% | 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.