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 | P2/c (13) | 14.640 | 7.803 | 23.224 | 90.00 | 103.13 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 14.707 | 7.526 | 22.901 | 90.00 | 100.65 | 90.00 | -1735.587 eV | 1.13% | Download CIF |
| MACE-OFF | P2/c (13) | 14.312 | 7.800 | 22.735 | 90.00 | 103.90 | 90.00 | -199105.939 kJ/mol | 0.80% | Download CIF |
| UMA Best | P2/c (13) | 14.639 | 7.807 | 23.224 | 90.00 | 103.12 | 90.00 | -1727.213 eV | 0.01% | Download CIF |
| GAFF+MACE | P2/c (13) | 14.674 | 7.516 | 22.896 | 90.00 | 100.89 | 90.00 | -1735.577 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 14.202 | 7.853 | 22.798 | 90.00 | 105.35 | 90.00 | -199105.919 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P2/c (13) | 14.271 | 7.920 | 23.138 | 90.00 | 105.17 | 90.00 | -1726.922 eV | 0.92% | 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.