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) | 10.471 | 9.614 | 22.286 | 90.00 | 96.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.379 | 9.374 | 22.757 | 90.00 | 99.82 | 90.00 | -1458.153 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 10.325 | 9.476 | 21.691 | 90.00 | 95.98 | 90.00 | -186578.258 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 10.348 | 9.603 | 22.181 | 90.00 | 96.22 | 90.00 | -1452.758 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.628 | 9.367 | 22.247 | 90.00 | 98.52 | 90.00 | -1457.833 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.309 | 9.423 | 21.724 | 90.00 | 95.55 | 90.00 | -186578.214 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.381 | 9.555 | 22.184 | 90.00 | 96.05 | 90.00 | -1452.676 eV | 0.36% | 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.