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) | 7.556 | 24.610 | 10.210 | 90.00 | 115.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.375 | 24.073 | 10.279 | 90.00 | 115.93 | 90.00 | -1165.353 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.502 | 24.497 | 10.193 | 90.00 | 115.67 | 90.00 | -142878.398 kJ/mol | 0.26% | Download CIF |
| UMA Best | P21/c (14) | 7.557 | 24.735 | 10.215 | 90.00 | 115.04 | 90.00 | -1162.296 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.363 | 24.083 | 10.374 | 90.00 | 117.10 | 90.00 | -1165.392 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.346 | 24.877 | 10.296 | 90.00 | 117.29 | 90.00 | -142878.507 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.409 | 25.509 | 10.267 | 90.00 | 116.65 | 90.00 | -1162.190 eV | 1.16% | 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.