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 | P212121 (19) | 8.209 | 10.363 | 14.917 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 8.209 | 10.363 | 14.917 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.098 | 10.121 | 14.535 | 90.00 | 90.00 | 90.00 | -103871.300 kJ/mol | 1.04% | Download CIF |
| UMA | P212121 (19) | 8.207 | 10.335 | 14.737 | 90.00 | 90.00 | 90.00 | -891.181 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.895 | 10.535 | 14.068 | 90.00 | 90.00 | 90.00 | -896.444 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.022 | 10.154 | 14.456 | 90.00 | 90.00 | 90.00 | -103871.296 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.136 | 10.449 | 14.577 | 90.00 | 90.00 | 90.00 | -891.021 eV | 0.67% | 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.