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) | 7.109 | 17.092 | 7.193 | 90.00 | 116.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.317 | 17.338 | 6.934 | 90.00 | 117.60 | 90.00 | -528.701 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 7.088 | 16.837 | 7.150 | 90.00 | 116.93 | 90.00 | -72395.209 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21/c (14) | 7.103 | 17.080 | 7.188 | 90.00 | 116.33 | 90.00 | -526.855 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.239 | 17.520 | 6.874 | 90.00 | 116.73 | 90.00 | -528.717 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.140 | 17.014 | 7.085 | 90.00 | 119.13 | 90.00 | -72395.218 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.143 | 17.375 | 7.108 | 90.00 | 118.08 | 90.00 | -526.821 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.