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) | 27.262 | 5.493 | 15.136 | 90.00 | 98.94 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 26.191 | 5.329 | 14.812 | 90.00 | 96.74 | 90.00 | -1431.016 eV | 1.72% | Download CIF |
| MACE-OFF | C2 (5) | 26.800 | 5.339 | 14.747 | 90.00 | 98.01 | 90.00 | -184762.017 kJ/mol | 1.27% | Download CIF |
| UMA Best | C2 (5) | 27.215 | 5.456 | 15.059 | 90.00 | 98.41 | 90.00 | -1426.552 eV | 0.27% | Download CIF |
| GAFF+MACE | C2 (5) | 26.260 | 5.271 | 14.864 | 90.00 | 97.40 | 90.00 | -1431.071 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 26.718 | 5.335 | 14.779 | 90.00 | 99.07 | 90.00 | -184762.027 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | C2 (5) | 26.648 | 5.482 | 15.129 | 90.00 | 100.08 | 90.00 | -1426.415 eV | 0.52% | 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.