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) | 8.088 | 18.521 | 14.548 | 90.00 | 108.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.931 | 18.327 | 14.088 | 90.00 | 105.27 | 90.00 | -1332.012 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 7.444 | 18.665 | 14.402 | 90.00 | 105.96 | 90.00 | -149252.018 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 7.929 | 18.501 | 14.453 | 90.00 | 107.24 | 90.00 | -1326.677 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.828 | 18.511 | 14.040 | 90.00 | 104.77 | 90.00 | -1332.095 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.373 | 18.811 | 14.285 | 90.00 | 105.92 | 90.00 | -149252.067 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.654 | 18.798 | 14.287 | 90.00 | 106.41 | 90.00 | -1326.757 eV | 1.60% | 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.