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) | 12.339 | 6.574 | 11.163 | 90.00 | 109.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.182 | 6.534 | 10.558 | 90.00 | 106.86 | 90.00 | -549.131 eV | 2.85% | Download CIF |
| MACE-OFF | P21/c (14) | 11.877 | 6.427 | 11.303 | 90.00 | 108.36 | 90.00 | -96006.973 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 12.344 | 6.540 | 11.074 | 90.00 | 109.96 | 90.00 | -545.159 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.567 | 6.525 | 10.534 | 90.00 | 108.36 | 90.00 | -549.059 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.848 | 6.401 | 11.133 | 90.00 | 107.99 | 90.00 | -96007.002 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.421 | 6.553 | 10.885 | 90.00 | 108.76 | 90.00 | -544.967 eV | 0.68% | 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.