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 | 22.176 | 10.369 | 90.00 | 129.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.141 | 22.386 | 10.102 | 90.00 | 127.23 | 90.00 | -915.750 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 7.250 | 22.306 | 10.235 | 90.00 | 128.56 | 90.00 | -133513.206 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 7.557 | 22.198 | 10.429 | 90.00 | 129.20 | 90.00 | -913.274 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.151 | 22.276 | 10.146 | 90.00 | 127.34 | 90.00 | -915.744 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.228 | 21.648 | 10.435 | 90.00 | 128.56 | 90.00 | -133513.234 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.549 | 21.374 | 10.705 | 90.00 | 128.83 | 90.00 | -913.137 eV | 1.38% | 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.