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) | 12.551 | 4.952 | 32.779 | 90.00 | 91.15 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.201 | 4.674 | 32.495 | 90.00 | 92.86 | 90.00 | -1406.934 eV | 1.70% | Download CIF |
| MACE-OFF | C2/c (15) | 12.337 | 4.947 | 30.496 | 90.00 | 91.16 | 90.00 | -157559.251 kJ/mol | 1.46% | Download CIF |
| UMA Best | C2/c (15) | 12.543 | 4.940 | 32.701 | 90.00 | 91.06 | 90.00 | -1404.559 eV | 0.10% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.213 | 4.754 | 31.933 | 90.00 | 94.19 | 90.00 | -1406.875 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.517 | 4.964 | 30.306 | 90.00 | 94.15 | 90.00 | -157559.077 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.622 | 4.965 | 31.177 | 90.00 | 93.25 | 90.00 | -1404.423 eV | 1.15% | 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.