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) | 12.569 | 4.853 | 19.672 | 90.00 | 119.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.272 | 4.877 | 19.548 | 90.00 | 120.74 | 90.00 | -681.120 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 12.424 | 4.932 | 19.566 | 90.00 | 119.79 | 90.00 | -96788.394 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 12.579 | 4.857 | 19.681 | 90.00 | 119.92 | 90.00 | -678.444 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.049 | 4.918 | 18.958 | 90.00 | 119.30 | 90.00 | -681.164 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.160 | 4.913 | 19.361 | 90.00 | 118.02 | 90.00 | -96788.379 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.401 | 4.837 | 19.427 | 90.00 | 117.98 | 90.00 | -678.373 eV | 0.67% | 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.