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) | 7.590 | 9.863 | 14.723 | 90.00 | 95.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.891 | 10.094 | 16.323 | 90.00 | 96.01 | 90.00 | -763.449 eV | 3.82% | Download CIF |
| MACE-OFF | P21/c (14) | 7.238 | 10.036 | 14.737 | 90.00 | 94.20 | 90.00 | -118208.385 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 7.686 | 9.882 | 14.888 | 90.00 | 95.00 | 90.00 | -761.266 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.900 | 10.094 | 16.302 | 90.00 | 95.92 | 90.00 | -763.448 eV | 3.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.119 | 10.066 | 14.874 | 90.00 | 93.36 | 90.00 | -118208.368 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.644 | 9.975 | 14.940 | 90.00 | 93.42 | 90.00 | -761.213 eV | 0.72% | 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.