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 | P-1 (2) | 7.468 | 8.550 | 9.525 | 104.03 | 91.42 | 94.33 | - | - | Download CIF |
| MACE | P-1 (2) | 7.330 | 8.154 | 9.111 | 101.81 | 91.63 | 94.21 | -379.335 eV | 2.04% | Download CIF |
| MACE-OFF | P-1 (2) | 7.396 | 8.357 | 9.415 | 102.95 | 90.97 | 94.97 | -50751.962 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 7.463 | 8.542 | 9.532 | 103.87 | 91.41 | 94.36 | -377.853 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.444 | 8.103 | 8.958 | 100.06 | 90.33 | 100.69 | -379.331 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.419 | 8.288 | 9.226 | 77.41 | 88.95 | 78.87 | -50751.941 kJ/mol | 5.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.505 | 8.397 | 9.328 | 77.60 | 87.97 | 77.81 | -377.777 eV | 5.02% | 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.