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) | 9.286 | 9.375 | 35.250 | 90.00 | 92.68 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.284 | 9.381 | 35.236 | 90.00 | 92.57 | 90.00 | -2080.462 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 9.204 | 9.070 | 34.433 | 90.00 | 91.44 | 90.00 | -195735.018 kJ/mol | 1.19% | Download CIF |
| UMA | P21/c (14) | 9.270 | 9.281 | 35.100 | 90.00 | 91.85 | 90.00 | -2071.642 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.888 | 9.496 | 35.300 | 90.00 | 93.54 | 90.00 | -2080.074 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.779 | 9.275 | 34.199 | 90.00 | 92.03 | 90.00 | -195734.821 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.874 | 9.539 | 34.940 | 90.00 | 92.30 | 90.00 | -2071.232 eV | 1.21% | 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.