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/c (15) | 21.707 | 8.572 | 7.431 | 90.00 | 98.78 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.335 | 8.477 | 8.149 | 90.00 | 94.88 | 90.00 | -918.237 eV | 3.21% | Download CIF |
| MACE-OFF | C2/c (15) | 21.592 | 8.391 | 6.993 | 90.00 | 97.70 | 90.00 | -147211.740 kJ/mol | 1.52% | Download CIF |
| UMA Best | C2/c (15) | 21.691 | 8.554 | 7.413 | 90.00 | 98.90 | 90.00 | -915.212 eV | 0.10% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.287 | 8.483 | 8.133 | 90.00 | 92.07 | 90.00 | -918.236 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.705 | 8.339 | 7.031 | 90.00 | 99.09 | 90.00 | -147210.575 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.203 | 8.574 | 6.936 | 90.00 | 99.06 | 90.00 | -914.348 eV | 2.29% | 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.