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) | 7.235 | 25.532 | 12.063 | 90.00 | 104.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.759 | 26.491 | 11.407 | 90.00 | 100.42 | 90.00 | -1421.340 eV | 3.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.070 | 25.306 | 11.912 | 90.00 | 104.89 | 90.00 | -168480.776 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 7.238 | 25.543 | 12.065 | 90.00 | 104.55 | 90.00 | -1415.565 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.758 | 26.417 | 11.447 | 90.00 | 100.33 | 90.00 | -1421.359 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.062 | 25.165 | 12.065 | 90.00 | 105.45 | 90.00 | -168480.789 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.195 | 25.519 | 12.232 | 90.00 | 105.55 | 90.00 | -1415.501 eV | 0.43% | 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.