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) | 6.930 | 6.587 | 13.199 | 90.00 | 121.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.065 | 6.616 | 13.232 | 90.00 | 120.93 | 90.00 | -357.802 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 6.685 | 6.127 | 13.573 | 90.00 | 117.59 | 90.00 | -65176.655 kJ/mol | 2.55% | Download CIF |
| UMA | P21/c (14) | 6.968 | 6.635 | 13.268 | 90.00 | 121.04 | 90.00 | -357.539 eV | 0.30% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 6.960 | 6.580 | 13.241 | 90.00 | 121.61 | 90.00 | -357.883 eV | 0.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.967 | 6.130 | 13.196 | 90.00 | 119.74 | 90.00 | -65176.095 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.980 | 6.723 | 13.444 | 90.00 | 121.22 | 90.00 | -357.147 eV | 0.79% | 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.