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) | 3.712 | 13.120 | 15.261 | 90.00 | 100.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.619 | 13.106 | 14.918 | 90.00 | 98.17 | 90.00 | -452.198 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 3.684 | 13.132 | 15.274 | 90.00 | 102.27 | 90.00 | -65817.062 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21/c (14) | 3.732 | 13.169 | 15.317 | 90.00 | 100.66 | 90.00 | -450.868 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.580 | 13.206 | 14.991 | 90.00 | 97.21 | 90.00 | -452.164 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.612 | 13.174 | 15.444 | 90.00 | 102.76 | 90.00 | -65817.061 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.725 | 13.237 | 15.382 | 90.00 | 101.34 | 90.00 | -450.856 eV | 0.42% | 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.