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) | 7.640 | 7.469 | 22.047 | 90.00 | 105.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.789 | 7.187 | 22.097 | 90.00 | 106.34 | 90.00 | -794.631 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 7.537 | 7.409 | 21.594 | 90.00 | 104.44 | 90.00 | -103331.465 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 7.709 | 7.481 | 22.234 | 90.00 | 105.89 | 90.00 | -791.861 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.960 | 6.913 | 19.837 | 90.00 | 94.35 | 90.00 | -794.043 eV | 6.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.774 | 7.050 | 18.685 | 90.00 | 90.28 | 90.00 | -103331.394 kJ/mol | 7.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.118 | 7.486 | 20.784 | 90.00 | 98.08 | 90.00 | -791.821 eV | 2.73% | 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.