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) | 14.304 | 10.297 | 9.092 | 90.00 | 102.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.412 | 10.175 | 9.006 | 90.00 | 102.18 | 90.00 | -886.640 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 14.250 | 9.920 | 8.821 | 90.00 | 102.03 | 90.00 | -103726.261 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 14.285 | 10.190 | 9.065 | 90.00 | 101.86 | 90.00 | -883.289 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.551 | 10.064 | 9.031 | 90.00 | 101.12 | 90.00 | -886.300 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.422 | 9.794 | 8.715 | 90.00 | 100.40 | 90.00 | -103726.144 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.443 | 10.154 | 9.054 | 90.00 | 100.22 | 90.00 | -882.988 eV | 0.64% | 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.