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) | 11.027 | 12.107 | 14.607 | 90.00 | 119.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.993 | 12.196 | 14.027 | 90.00 | 118.00 | 90.00 | -1116.957 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 10.386 | 12.012 | 14.405 | 90.00 | 119.20 | 90.00 | -131067.966 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 10.833 | 12.039 | 14.548 | 90.00 | 119.66 | 90.00 | -1114.161 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.967 | 12.146 | 13.984 | 90.00 | 117.21 | 90.00 | -1116.957 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.486 | 11.714 | 14.229 | 90.00 | 117.92 | 90.00 | -131068.039 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.853 | 11.848 | 14.411 | 90.00 | 117.58 | 90.00 | -1114.105 eV | 1.06% | 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.