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 | Pbca (61) | 10.513 | 19.555 | 19.327 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.098 | 19.228 | 19.093 | 90.00 | 90.00 | 90.00 | -2610.662 eV | 1.14% | Download CIF |
| MACE-OFF | Pbca (61) | 10.271 | 19.446 | 19.241 | 90.00 | 90.00 | 90.00 | -326975.442 kJ/mol | 0.55% | Download CIF |
| UMA Best | Pbca (61) | 10.467 | 19.541 | 19.305 | 90.00 | 90.00 | 90.00 | -2597.749 eV | 0.11% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.103 | 19.211 | 19.096 | 90.00 | 90.00 | 90.00 | -2610.658 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.232 | 19.251 | 19.190 | 90.00 | 90.00 | 90.00 | -326975.709 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.527 | 19.190 | 19.194 | 90.00 | 90.00 | 90.00 | -2597.525 eV | 0.45% | 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.