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) | 8.616 | 14.929 | 15.652 | 90.00 | 95.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.212 | 14.779 | 15.261 | 90.00 | 92.95 | 90.00 | -1301.129 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 8.411 | 14.329 | 15.047 | 90.00 | 94.73 | 90.00 | -135729.891 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 8.618 | 14.932 | 15.657 | 90.00 | 95.19 | 90.00 | -1293.799 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.274 | 14.757 | 15.149 | 90.00 | 93.49 | 90.00 | -1301.068 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.271 | 14.438 | 15.224 | 90.00 | 93.71 | 90.00 | -135729.841 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.376 | 14.939 | 15.337 | 90.00 | 94.59 | 90.00 | -1293.752 eV | 0.87% | 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.