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 | P21/c (14) | 16.248 | 8.998 | 12.856 | 90.00 | 109.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.895 | 8.868 | 12.456 | 90.00 | 106.56 | 90.00 | -1204.377 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 16.183 | 8.984 | 12.817 | 90.00 | 109.53 | 90.00 | -138508.466 kJ/mol | 0.15% | Download CIF |
| UMA Best | P21/c (14) | 16.257 | 9.002 | 12.862 | 90.00 | 109.47 | 90.00 | -1201.750 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.079 | 9.101 | 12.559 | 90.00 | 110.73 | 90.00 | -1203.685 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.091 | 9.128 | 12.628 | 90.00 | 110.60 | 90.00 | -138508.481 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.274 | 9.133 | 12.838 | 90.00 | 109.91 | 90.00 | -1201.750 eV | 0.34% | 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.