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) | 10.554 | 21.148 | 12.366 | 90.00 | 124.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.548 | 20.800 | 12.053 | 90.00 | 123.86 | 90.00 | -1595.460 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 10.428 | 20.707 | 12.248 | 90.00 | 124.83 | 90.00 | -180782.643 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 10.561 | 21.164 | 12.376 | 90.00 | 124.89 | 90.00 | -1590.079 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.608 | 20.691 | 12.040 | 90.00 | 124.39 | 90.00 | -1595.531 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.491 | 20.654 | 12.273 | 90.00 | 125.53 | 90.00 | -180782.596 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.640 | 21.200 | 12.390 | 90.00 | 125.56 | 90.00 | -1590.049 eV | 0.27% | 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.