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) | 13.252 | 8.312 | 18.379 | 90.00 | 117.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.901 | 7.794 | 17.936 | 90.00 | 114.54 | 90.00 | -1118.180 eV | 2.20% | Download CIF |
| MACE-OFF | P21/c (14) | 13.035 | 8.029 | 17.824 | 90.00 | 117.09 | 90.00 | -116704.154 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 13.225 | 8.233 | 18.339 | 90.00 | 117.92 | 90.00 | -1115.725 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.855 | 7.762 | 17.923 | 90.00 | 114.20 | 90.00 | -1118.171 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.902 | 7.935 | 17.690 | 90.00 | 116.20 | 90.00 | -116704.129 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.021 | 8.064 | 18.121 | 90.00 | 116.93 | 90.00 | -1115.761 eV | 1.12% | 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.