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) | 7.078 | 11.538 | 11.366 | 90.00 | 97.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.658 | 11.265 | 11.290 | 90.00 | 100.04 | 90.00 | -612.344 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 6.974 | 11.404 | 11.254 | 90.00 | 98.55 | 90.00 | -72603.736 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 7.238 | 11.592 | 11.415 | 90.00 | 98.36 | 90.00 | -609.497 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.478 | 11.256 | 7.643 | 90.00 | 99.96 | 90.00 | -612.866 eV | 16.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.078 | 11.444 | 7.957 | 90.00 | 91.72 | 90.00 | -72603.294 kJ/mol | 12.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.347 | 11.593 | 7.427 | 90.00 | 96.79 | 90.00 | -609.216 eV | 16.01% | 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.