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 | C2221 (20) | 9.139 | 9.738 | 12.527 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | C2221 (20) | 9.342 | 9.378 | 12.451 | 90.00 | 90.00 | 90.00 | -791.018 eV | 1.09% | Download CIF |
| MACE-OFF | C2221 (20) | 9.115 | 9.527 | 12.362 | 90.00 | 90.00 | 90.00 | -83184.672 kJ/mol | 0.62% | Download CIF |
| UMA Best | C2221 (20) | 9.144 | 9.740 | 12.534 | 90.00 | 90.00 | 90.00 | -791.327 eV | 0.02% | Download CIF |
| GAFF+MACE | C2221 (20) | 9.115 | 9.534 | 12.531 | 90.00 | 90.00 | 90.00 | -791.024 eV | 0.40% | Download CIF |
| GAFF+MACE-OFF | C2221 (20) | 9.152 | 9.636 | 12.265 | 90.00 | 90.00 | 90.00 | -83184.497 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | C2221 (20) | 9.426 | 9.510 | 12.543 | 90.00 | 90.00 | 90.00 | -791.249 eV | 0.94% | 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.