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 | Pc (7) | 8.605 | 12.872 | 9.541 | 90.00 | 104.23 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 8.241 | 12.470 | 9.469 | 90.00 | 104.63 | 90.00 | -662.893 eV | 1.39% | Download CIF |
| MACE-OFF | Pc (7) | 8.255 | 12.815 | 9.410 | 90.00 | 105.06 | 90.00 | -66784.303 kJ/mol | 1.06% | Download CIF |
| UMA Best | Pc (7) | 8.589 | 12.871 | 9.528 | 90.00 | 104.23 | 90.00 | -659.407 eV | 0.06% | Download CIF |
| GAFF+MACE | Pc (7) | 8.153 | 12.637 | 9.528 | 90.00 | 105.30 | 90.00 | -662.852 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.220 | 12.905 | 9.377 | 90.00 | 104.97 | 90.00 | -66784.317 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pc (7) | 8.385 | 13.065 | 9.421 | 90.00 | 104.28 | 90.00 | -659.330 eV | 0.89% | 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.