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) | 6.245 | 26.546 | 8.469 | 90.00 | 121.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.146 | 25.904 | 8.246 | 90.00 | 122.76 | 90.00 | -787.556 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 6.191 | 26.385 | 8.420 | 90.00 | 120.70 | 90.00 | -103492.293 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21/c (14) | 6.246 | 26.547 | 8.470 | 90.00 | 121.09 | 90.00 | -779.329 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.200 | 25.913 | 8.087 | 90.00 | 123.01 | 90.00 | -787.595 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.099 | 25.863 | 8.380 | 90.00 | 119.81 | 90.00 | -103492.356 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.191 | 26.203 | 8.509 | 90.00 | 120.40 | 90.00 | -779.098 eV | 0.50% | 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.