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) | 8.069 | 11.240 | 28.436 | 90.00 | 103.18 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.069 | 11.240 | 28.436 | 90.00 | 103.18 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.932 | 11.196 | 28.175 | 90.00 | 102.86 | 90.00 | -197406.361 kJ/mol | 0.53% | Download CIF |
| UMA | P21/c (14) | 8.070 | 11.243 | 28.442 | 90.00 | 103.18 | 90.00 | -1717.827 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.856 | 11.151 | 28.035 | 90.00 | 102.62 | 90.00 | -1723.953 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.787 | 10.911 | 28.882 | 90.00 | 101.86 | 90.00 | -197406.254 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.066 | 11.148 | 28.382 | 90.00 | 102.94 | 90.00 | -1717.757 eV | 0.20% | 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.