polymlp-00284-hybrid-0003 (Hf-2024-06-10-hybrid)¶
Energy distribution
Prototype structure energy
Equation of state
Equation of state for each structure
Phonon density of states
Prototype structure energy
Prototype |
MLP (eV/atom) |
DFT (eV/atom) |
---|---|---|
icsd-652876-[hcp-Mg] |
-6.48537 |
-6.48639 |
icsd-31692-[Pu(mP16)] |
-6.48536 |
-6.48644 |
icsd-236858-[O8] |
-6.48535 |
-6.48644 |
icsd-653381-[U] |
-6.48535 |
-6.48639 |
icsd-652633-[Sm] |
-6.45322 |
-6.45421 |
icsd-182760-[C(C2/m)] |
-6.44639 |
-6.44168 |
icsd-56897-[SmNiSb] |
-6.44491 |
-6.44527 |
icsd-187431-[CaHg2] |
-6.44491 |
-6.44529 |
icsd-31170-[C(P63mc)] |
-6.43984 |
-6.4396 |
icsd-193439-[Graphite(2H)] |
-6.43984 |
-6.43963 |
icsd-52916-[La] |
-6.4328 |
-6.43309 |
icsd-161381-[K(HP)] |
-6.43279 |
-6.43309 |
icsd-182587-[Nickeline-NiAs] |
-6.43272 |
-6.433 |
icsd-30606-[Se(beta)] |
-6.42396 |
-6.42373 |
icsd-52914-[ccp-Cu] |
-6.41253 |
-6.41246 |
icsd-104296-[Hg(LT)] |
-6.41253 |
-6.41214 |
icsd-168172-[I(Immm)] |
-6.41253 |
-6.41228 |
icsd-15535-[O2(hR2)] |
-6.41252 |
-6.41254 |
icsd-639810-[In] |
-6.41252 |
-6.41228 |
icsd-248500-[O2(mS4)] |
-6.41252 |
-6.41245 |
icsd-189786-[Si(oS16)] |
-6.41251 |
-6.41226 |
icsd-108682-[Pr(hP6)] |
-6.41226 |
-6.4119 |
icsd-57192-[Cs(tP8)] |
-6.38621 |
-6.38729 |
icsd-109012-[Li(cI16)] |
-6.38615 |
-6.38531 |
icsd-157920-[IrV] |
-6.38493 |
-6.38438 |
icsd-245956-[Ge] |
-6.37743 |
-6.37758 |
icsd-642937-[Mn(cP20)] |
-6.3439 |
-6.34654 |
icsd-26482-[N2(cP8)] |
-6.34281 |
-6.34359 |
icsd-27249-[CO] |
-6.3428 |
-6.3436 |
icsd-246446-[Bi(III)] |
-6.34017 |
-6.33998 |
icsd-52412-[Sc] |
-6.34017 |
-6.34031 |
icsd-43216-[Sn(tI2)] |
-6.34016 |
-6.33997 |
icsd-648333-[Pa] |
-6.34016 |
-6.33999 |
icsd-105489-[FeB] |
-6.34014 |
-6.34011 |
icsd-24892-[N2] |
-6.33618 |
-6.33659 |
icsd-653797-[Pu(mS34)] |
-6.33492 |
-6.33601 |
icsd-248474-[Pu(oF8)] |
-6.32479 |
-6.32432 |
icsd-76041-[U(beta)] |
-6.30779 |
-6.30989 |
icsd-97742-[Sb2Te3] |
-6.30482 |
-6.30482 |
icsd-76156-[bcc-W] |
-6.3048 |
-6.30505 |
icsd-656457-[Po(hR1)] |
-6.3048 |
-6.30483 |
icsd-31829-[Graphite(3R)] |
-6.30479 |
-6.3048 |
icsd-644520-[N2(epsilon)] |
-6.30477 |
-6.3048 |
icsd-194468-[I2] |
-6.30471 |
-6.30482 |
icsd-43539-[Ga(Cmcm)] |
-6.28808 |
-6.28892 |
icsd-280872-[Ta(tP30)] |
-6.27873 |
-6.27855 |
icsd-76166-[U(beta)-CrFe] |
-6.27859 |
-6.27854 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-6.26488 |
-6.26471 |
icsd-52501-[Te(mP4)] |
-6.25659 |
-6.25654 |
icsd-189436-[B(tP50)] |
-6.25436 |
-6.25914 |
icsd-108326-[Cr3Si] |
-6.24461 |
-6.24374 |
icsd-609832-[P(black)] |
-6.23323 |
-6.23271 |
icsd-173517-[Ge(HP)] |
-6.20074 |
-6.18739 |
icsd-2091-[Se3S5] |
-6.19151 |
-6.19336 |
icsd-165725-[Co(tP28)] |
-6.16307 |
-6.16613 |
icsd-43251-[S8(Fddd)] |
-6.1463 |
-6.14621 |
icsd-26463-[S12] |
-6.08482 |
-6.08611 |
icsd-37090-[S6] |
-6.08222 |
-6.08237 |
icsd-109028-[Bi(I4/mcm)] |
-6.05989 |
-6.05935 |
icsd-42679-[Sb(mP4)] |
-6.02665 |
-6.02717 |
icsd-165132-[B28] |
-6.0212 |
-6.02314 |
icsd-162242-[Ca(III)] |
-6.01812 |
-6.01772 |
icsd-109035-[Ca.15Sn.85] |
-6.01812 |
-6.01797 |
icsd-189460-[MnP] |
-6.01554 |
-6.01539 |
icsd-109018-[Cs(HP)] |
-6.00729 |
-6.00794 |
icsd-653719-[Bi] |
-5.89396 |
-5.89524 |
icsd-162256-[Ga] |
-5.89222 |
-5.89288 |
icsd-56503-[GaSb] |
-5.83325 |
-5.83357 |
icsd-236662-[Sn] |
-5.83324 |
-5.83352 |
icsd-188336-[(Ca8)xCa2] |
-5.76577 |
-5.76562 |
icsd-616526-[As] |
-5.40643 |
-5.40617 |
icsd-109027-[Sr(HP)] |
-5.40642 |
-5.40802 |
icsd-181082-[C(P1)] |
-5.40642 |
-5.40802 |
icsd-43211-[Po(alpha)] |
-5.40642 |
-5.40802 |
icsd-28540-[H2] |
-5.40642 |
-5.40648 |
icsd-182732-[BN(P1)] |
-5.40641 |
-5.40634 |
icsd-653045-[Se(gamma)] |
-5.40641 |
-5.4062 |
icsd-88815-[Graphite(oS16)] |
-5.31901 |
-5.31998 |
icsd-62747-[B(hR12)] |
-4.99096 |
-4.99031 |
icsd-245950-[Ge(cF136)] |
-4.77749 |
-4.77571 |
icsd-88820-[Si(HP)] |
-4.68015 |
-4.67916 |
icsd-181908-[Si(I4/mmm)] |
-3.8534 |
-3.85415 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-3.85157 |
-3.85214 |
icsd-167204-[Ge(hP8)] |
-3.82471 |
-3.82735 |
icsd-41979-[Diamond-C(cF8)] |
-3.79648 |
-3.79648 |
icsd-185973-[C3N2] |
-3.55898 |
-3.55576 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
44.137 |
3.7301 |
3.7301 |
3.1721 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
91.5061 |
5.5226 |
5.5226 |
3.0003 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
22.9831 |
2.9759 |
2.9759 |
2.9967 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
200.9182 |
3.1858 |
3.1858 |
22.8587 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
89.5553 |
3.19 |
3.19 |
10.1621 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
269.5764 |
6.4599 |
6.4599 |
6.4599 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
24.2903 |
2.8961 |
2.8961 |
2.8961 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
89.0694 |
4.4659 |
4.4659 |
4.4659 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
44.0261 |
3.531 |
3.531 |
3.531 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
44.5095 |
3.193 |
3.193 |
5.041 |
90.0 |
90.0 |
120.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
115.7 |
127.0 |
79.4 |
0.0 |
0.0 |
0.0 |
127.0 |
115.7 |
79.4 |
0.0 |
0.0 |
0.0 |
79.4 |
79.4 |
175.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.5 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
153.1 |
43.0 |
55.4 |
0.0 |
0.0 |
0.0 |
43.0 |
153.1 |
55.4 |
0.0 |
0.0 |
0.0 |
55.4 |
55.4 |
205.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
257.0 |
10.8 |
60.1 |
0.0 |
0.0 |
0.0 |
10.8 |
223.0 |
10.8 |
0.0 |
0.0 |
0.0 |
60.1 |
10.8 |
257.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
96.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
210.9 |
72.9 |
68.0 |
4.7 |
0.0 |
0.0 |
72.9 |
210.9 |
68.0 |
0.0 |
0.0 |
0.0 |
68.0 |
68.0 |
211.1 |
0.0 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
47.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.4 |
4.8 |
0.0 |
0.0 |
0.0 |
0.0 |
4.8 |
68.5 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
200.2 |
75.9 |
71.5 |
0.0 |
0.0 |
0.0 |
75.9 |
200.2 |
71.5 |
0.0 |
0.0 |
0.0 |
71.5 |
71.5 |
194.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.6 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
0.0 |
55.3 |
55.3 |
0.0 |
0.0 |
0.0 |
55.3 |
0.0 |
55.3 |
0.0 |
0.0 |
0.0 |
55.3 |
55.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
126.4 |
48.9 |
48.9 |
0.0 |
0.0 |
0.0 |
48.9 |
126.4 |
48.9 |
0.0 |
0.0 |
0.0 |
48.9 |
48.9 |
126.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
141.2 |
86.6 |
86.6 |
0.0 |
0.0 |
0.0 |
86.6 |
141.2 |
86.6 |
0.0 |
0.0 |
0.0 |
86.6 |
86.6 |
141.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
68.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
68.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
68.3 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.5 |
120.2 |
120.2 |
0.0 |
0.0 |
0.0 |
120.2 |
61.5 |
120.2 |
0.0 |
0.0 |
0.0 |
120.2 |
120.2 |
61.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.2 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
211.7 |
63.6 |
71.7 |
0.0 |
0.0 |
0.0 |
63.6 |
211.7 |
71.7 |
0.0 |
0.0 |
0.0 |
71.7 |
71.7 |
198.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.7 |