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 | P21/c (14) | 8.088 | 4.245 | 26.385 | 90.00 | 101.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.077 | 4.193 | 26.496 | 90.00 | 99.93 | 90.00 | -606.461 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.871 | 4.025 | 27.236 | 90.00 | 103.95 | 90.00 | -75848.734 kJ/mol | 2.11% | Download CIF |
| UMA Best | P21/c (14) | 8.118 | 4.268 | 26.496 | 90.00 | 101.35 | 90.00 | -603.780 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.111 | 4.167 | 26.144 | 90.00 | 99.48 | 90.00 | -606.331 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.883 | 4.068 | 26.176 | 90.00 | 100.27 | 90.00 | -75848.647 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.140 | 4.292 | 26.383 | 90.00 | 100.29 | 90.00 | -603.763 eV | 0.37% | 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.