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 | P43 (78) | 10.542 | 10.542 | 22.502 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43 (78) | 10.366 | 10.366 | 22.024 | 90.00 | 90.00 | 90.00 | -1599.366 eV | 0.91% | Download CIF |
| MACE-OFF | P43 (78) | 10.285 | 10.285 | 22.044 | 90.00 | 90.00 | 90.00 | -184971.559 kJ/mol | 1.15% | Download CIF |
| UMA Best | P43 (78) | 10.543 | 10.543 | 22.505 | 90.00 | 90.00 | 90.00 | -1591.012 eV | 0.01% | Download CIF |
| GAFF+MACE | P43 (78) | 10.297 | 10.297 | 21.992 | 90.00 | 90.00 | 90.00 | -1599.376 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P43 (78) | 10.284 | 10.284 | 22.227 | 90.00 | 90.00 | 90.00 | -184971.398 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P43 (78) | 10.453 | 10.453 | 22.510 | 90.00 | 90.00 | 90.00 | -1590.846 eV | 0.29% | 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.