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 | Pna21 (33) | 10.696 | 25.365 | 6.224 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.665 | 24.975 | 6.195 | 90.00 | 90.00 | 90.00 | -1126.052 eV | 0.38% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.635 | 25.173 | 6.182 | 90.00 | 90.00 | 90.00 | -149071.962 kJ/mol | 0.34% | Download CIF |
| UMA Best | Pna21 (33) | 10.715 | 25.458 | 6.242 | 90.00 | 90.00 | 90.00 | -1119.053 eV | 0.14% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.659 | 24.964 | 6.200 | 90.00 | 90.00 | 90.00 | -1126.047 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.550 | 25.102 | 6.192 | 90.00 | 90.00 | 90.00 | -149072.022 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.615 | 25.537 | 6.376 | 90.00 | 90.00 | 90.00 | -1118.948 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.