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) | 15.217 | 5.297 | 18.923 | 90.00 | 126.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.520 | 5.170 | 17.877 | 90.00 | 123.78 | 90.00 | -802.057 eV | 2.30% | Download CIF |
| MACE-OFF | P21/c (14) | 15.113 | 5.043 | 18.483 | 90.00 | 126.39 | 90.00 | -107109.750 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 15.048 | 5.248 | 18.778 | 90.00 | 125.52 | 90.00 | -800.664 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.925 | 5.655 | 16.598 | 90.00 | 118.84 | 90.00 | -800.116 eV | 5.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.284 | 5.250 | 19.229 | 90.00 | 122.27 | 90.00 | -107108.046 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.488 | 5.542 | 19.238 | 90.00 | 122.55 | 90.00 | -799.422 eV | 2.18% | 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.