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 | Pnma (62) | 22.798 | 6.242 | 6.508 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 22.652 | 6.272 | 6.609 | 90.00 | 90.00 | 90.00 | -613.522 eV | 0.44% | Download CIF |
| MACE-OFF | Pnma (62) | 22.051 | 6.098 | 6.467 | 90.00 | 90.00 | 90.00 | -92510.073 kJ/mol | 1.04% | Download CIF |
| UMA Best | Pnma (62) | 22.826 | 6.242 | 6.516 | 90.00 | 90.00 | 90.00 | -614.243 eV | 0.04% | Download CIF |
| GAFF+MACE | Pnma (62) | 22.677 | 6.272 | 6.640 | 90.00 | 90.00 | 90.00 | -613.516 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 22.770 | 6.093 | 6.429 | 90.00 | 90.00 | 90.00 | -92509.940 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | Pnma (62) | 23.161 | 6.296 | 6.555 | 90.00 | 90.00 | 90.00 | -614.136 eV | 0.53% | 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.