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) | 20.969 | 10.319 | 16.601 | 90.00 | 97.50 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.472 | 10.005 | 16.222 | 90.00 | 96.83 | 90.00 | -2379.998 eV | 1.34% | Download CIF |
| MACE-OFF | C2/c (15) | 20.626 | 10.118 | 16.157 | 90.00 | 95.78 | 90.00 | -238175.374 kJ/mol | 1.20% | Download CIF |
| UMA | C2/c (15) | 20.867 | 10.304 | 16.469 | 90.00 | 96.69 | 90.00 | -2370.736 eV | 0.31% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.534 | 10.120 | 16.234 | 90.00 | 96.52 | 90.00 | -2379.516 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.614 | 10.160 | 16.094 | 90.00 | 96.03 | 90.00 | -238175.251 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 20.844 | 10.310 | 16.492 | 90.00 | 97.18 | 90.00 | -2370.545 eV | 0.25% | 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.