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) | 3.797 | 33.313 | 10.096 | 90.00 | 99.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.742 | 32.488 | 10.101 | 90.00 | 99.48 | 90.00 | -869.709 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 3.732 | 33.065 | 9.980 | 90.00 | 100.56 | 90.00 | -109067.444 kJ/mol | 0.74% | Download CIF |
| UMA | P21/c (14) | 3.875 | 33.346 | 10.053 | 90.00 | 100.19 | 90.00 | -866.175 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.720 | 32.509 | 10.146 | 90.00 | 98.74 | 90.00 | -869.552 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.714 | 32.842 | 9.955 | 90.00 | 98.21 | 90.00 | -109067.282 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 3.891 | 33.270 | 10.119 | 90.00 | 98.57 | 90.00 | -866.040 eV | 0.51% | 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.