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) | 7.453 | 8.183 | 23.307 | 90.00 | 92.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.428 | 8.028 | 22.346 | 90.00 | 91.34 | 90.00 | -968.348 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 7.291 | 7.914 | 22.710 | 90.00 | 93.41 | 90.00 | -107563.863 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 7.355 | 8.082 | 23.186 | 90.00 | 92.72 | 90.00 | -964.831 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.402 | 8.064 | 22.202 | 90.00 | 94.20 | 90.00 | -968.251 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.239 | 8.003 | 22.506 | 90.00 | 96.66 | 90.00 | -107563.793 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.378 | 8.166 | 23.004 | 90.00 | 94.75 | 90.00 | -964.728 eV | 0.61% | 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.