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 | C2 (5) | 22.939 | 6.778 | 14.365 | 90.00 | 97.51 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.958 | 6.545 | 14.713 | 90.00 | 96.87 | 90.00 | -1447.478 eV | 1.75% | Download CIF |
| MACE-OFF | C2 (5) | 22.900 | 6.457 | 13.926 | 90.00 | 98.63 | 90.00 | -169915.997 kJ/mol | 1.43% | Download CIF |
| UMA Best | C2 (5) | 22.968 | 6.713 | 14.229 | 90.00 | 98.18 | 90.00 | -1442.472 eV | 0.40% | Download CIF |
| GAFF+MACE | C2 (5) | 22.019 | 6.544 | 14.638 | 90.00 | 95.89 | 90.00 | -1447.485 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 22.912 | 6.411 | 13.942 | 90.00 | 98.09 | 90.00 | -169915.969 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | C2 (5) | 23.029 | 6.581 | 14.303 | 90.00 | 97.15 | 90.00 | -1442.428 eV | 0.65% | 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.