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) | 13.976 | 15.380 | 7.046 | 90.00 | 101.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.035 | 15.291 | 6.872 | 90.00 | 99.34 | 90.00 | -976.858 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 13.706 | 15.250 | 6.931 | 90.00 | 100.19 | 90.00 | -119787.586 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 13.984 | 15.390 | 7.047 | 90.00 | 101.34 | 90.00 | -972.490 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.007 | 15.203 | 6.949 | 90.00 | 99.20 | 90.00 | -976.819 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.066 | 14.155 | 7.327 | 90.00 | 102.61 | 90.00 | -119787.561 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.599 | 13.918 | 7.506 | 90.00 | 104.88 | 90.00 | -972.254 eV | 3.74% | 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.