polymlp-00048-hybrid-0006 (Ge-2024-06-06-hybrid)

Energy distribution

Prototype structure energy

Equation of state

Equation of state for each structure

Phonon density of states

Prototype structure energy

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-41979-[Diamond-C(cF8)]	-3.72166	-3.72168
icsd-31829-[Graphite(3R)]	-3.72165	-3.7215
icsd-167204-[Ge(hP8)]	-3.71175	-3.71303
icsd-30101-[Wurtzite-ZnS(2H)]	-3.70338	-3.70369
icsd-245950-[Ge(cF136)]	-3.69559	-3.69567
icsd-181908-[Si(I4/mmm)]	-3.63811	-3.63795
icsd-165132-[B28]	-3.6097	-3.61113
icsd-88820-[Si(HP)]	-3.58568	-3.58433
icsd-245956-[Ge]	-3.57622	-3.57956
icsd-173517-[Ge(HP)]	-3.57491	-3.58241
icsd-182732-[BN(P1)]	-3.5069	-3.50883
icsd-56503-[GaSb]	-3.50593	-3.50711
icsd-236662-[Sn]	-3.50593	-3.50711
icsd-653719-[Bi]	-3.50575	-3.50565
icsd-109012-[Li(cI16)]	-3.50036	-3.50066
icsd-189786-[Si(oS16)]	-3.49666	-3.50047
icsd-109035-[Ca.15Sn.85]	-3.49282	-3.49196
icsd-97742-[Sb2Te3]	-3.49272	-3.49261
icsd-653381-[U]	-3.49235	-3.49344
icsd-162256-[Ga]	-3.49224	-3.49396
icsd-52501-[Te(mP4)]	-3.49215	-3.49352
icsd-43211-[Po(alpha)]	-3.4894	-3.49268
icsd-181082-[C(P1)]	-3.48939	-3.49268
icsd-109027-[Sr(HP)]	-3.48939	-3.49268
icsd-162242-[Ca(III)]	-3.48939	-3.49027
icsd-653045-[Se(gamma)]	-3.48935	-3.48962
icsd-616526-[As]	-3.48933	-3.48961
icsd-57192-[Cs(tP8)]	-3.48896	-3.49278
icsd-42679-[Sb(mP4)]	-3.48896	-3.49002
icsd-644520-[N2(epsilon)]	-3.48893	-3.48896
icsd-26482-[N2(cP8)]	-3.48884	-3.49263
icsd-27249-[CO]	-3.48874	-3.49255
icsd-52412-[Sc]	-3.48873	-3.49237
icsd-31692-[Pu(mP16)]	-3.48712	-3.4914
icsd-182587-[Nickeline-NiAs]	-3.46934	-3.46989
icsd-31170-[C(P63mc)]	-3.46931	-3.4699
icsd-189460-[MnP]	-3.46914	-3.46955
icsd-43251-[S8(Fddd)]	-3.46593	-3.46655
icsd-30606-[Se(beta)]	-3.45883	-3.46384
icsd-109018-[Cs(HP)]	-3.43599	-3.43745
icsd-182760-[C(C2/m)]	-3.43122	-3.43327
icsd-653797-[Pu(mS34)]	-3.42759	-3.43003
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.42124	-3.41987
icsd-236858-[O8]	-3.42086	-3.42114
icsd-648333-[Pa]	-3.41845	-3.41686
icsd-246446-[Bi(III)]	-3.41844	-3.41686
icsd-189436-[B(tP50)]	-3.41424	-3.41433
icsd-56897-[SmNiSb]	-3.41405	-3.41304
icsd-187431-[CaHg2]	-3.41402	-3.41302
icsd-194468-[I2]	-3.41382	-3.41442
icsd-248500-[O2(mS4)]	-3.41137	-3.41279
icsd-639810-[In]	-3.41088	-3.41248
icsd-168172-[I(Immm)]	-3.41086	-3.41246
icsd-157920-[IrV]	-3.41023	-3.41222
icsd-52914-[ccp-Cu]	-3.41015	-3.41107
icsd-104296-[Hg(LT)]	-3.41014	-3.41006
icsd-108682-[Pr(hP6)]	-3.40999	-3.41049
icsd-15535-[O2(hR2)]	-3.40931	-3.4144
icsd-24892-[N2]	-3.40702	-3.41822
icsd-652876-[hcp-Mg]	-3.40668	-3.41203
icsd-652633-[Sm]	-3.40666	-3.41076
icsd-52916-[La]	-3.40613	-3.40631
icsd-161381-[K(HP)]	-3.40591	-3.40636
icsd-76156-[bcc-W]	-3.40301	-3.39819
icsd-43216-[Sn(tI2)]	-3.40301	-3.3982
icsd-76166-[U(beta)-CrFe]	-3.39815	-3.3996
icsd-280872-[Ta(tP30)]	-3.39809	-3.39954
icsd-76041-[U(beta)]	-3.3963	-3.3979
icsd-609832-[P(black)]	-3.39287	-3.3931
icsd-43539-[Ga(Cmcm)]	-3.39074	-3.39012
icsd-188336-[(Ca8)xCa2]	-3.3881	-3.3885
icsd-2091-[Se3S5]	-3.38595	-3.38706
icsd-165725-[Co(tP28)]	-3.38315	-3.38407
icsd-642937-[Mn(cP20)]	-3.38194	-3.37927
icsd-37090-[S6]	-3.37605	-3.37884
icsd-109028-[Bi(I4/mcm)]	-3.37477	-3.37646
icsd-656457-[Po(hR1)]	-3.37074	-3.37108
icsd-105489-[FeB]	-3.36007	-3.36059
icsd-62747-[B(hR12)]	-3.3589	-3.35866
icsd-108326-[Cr3Si]	-3.35877	-3.35974
icsd-26463-[S12]	-3.34921	-3.34975
icsd-185973-[C3N2]	-3.34035	-3.34024
icsd-193439-[Graphite(2H)]	-3.29589	-3.29801
icsd-88815-[Graphite(oS16)]	-3.28016	-3.28265
icsd-28540-[H2]	-3.02972	-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.4542	4.2809	4.2809	4.2809	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.6931	3.3823	3.3823	3.3823	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4607	2.8866	2.8866	2.6968	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.0639	2.7173	2.7173	2.7173	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
193.3897	5.7829	5.7829	5.7829	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4607	2.8866	2.8866	2.6968	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
39.2219	2.9235	2.9235	4.589	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
77.7636	5.2041	5.2041	2.8714	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.9005	3.5997	3.5997	3.0022	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
204.8945	7.0827	7.0827	4.0845	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
57.2	65.6	65.6	0.0	0.0	0.0
65.6	57.2	65.6	0.0	0.0	0.0
65.6	65.6	57.2	0.0	0.0	0.0
0.0	0.0	0.0	16.2	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	16.2

Elastic constants [bcc]

1	2	3	4	5	6
48.1	71.3	71.3	0.0	0.0	0.0
71.3	48.1	71.3	0.0	0.0	0.0
71.3	71.3	48.1	0.0	0.0	0.0
0.0	0.0	0.0	16.0	0.0	0.0
0.0	0.0	0.0	0.0	16.0	0.0
0.0	0.0	0.0	0.0	0.0	16.0

Elastic constants [hcp]

1	2	3	4	5	6
106.3	75.0	13.3	0.0	0.0	0.0
75.0	106.3	13.3	0.0	0.0	0.0
13.3	13.3	191.2	0.0	0.0	0.0
0.0	0.0	0.0	33.4	0.0	0.0
0.0	0.0	0.0	0.0	33.4	0.0
0.0	0.0	0.0	0.0	0.0	15.7

Elastic constants [sc]

1	2	3	4	5	6
153.2	29.9	29.9	0.0	0.0	0.0
29.9	153.2	29.9	0.0	0.0	0.0
29.9	29.9	153.2	0.0	0.0	0.0
0.0	0.0	0.0	11.3	0.0	0.0
0.0	0.0	0.0	0.0	11.3	0.0
0.0	0.0	0.0	0.0	0.0	11.3

Elastic constants [diamond]

1	2	3	4	5	6
102.7	40.4	40.4	0.0	0.0	0.0
40.4	102.7	40.4	0.0	0.0	0.0
40.4	40.4	102.7	0.0	0.0	0.0
0.0	0.0	0.0	70.1	0.0	0.0
0.0	0.0	0.0	0.0	70.1	0.0
0.0	0.0	0.0	0.0	0.0	70.1

Elastic constants [Ga]

1	2	3	4	5	6
191.2	13.3	13.3	0.0	0.0	0.0
13.3	106.3	75.0	0.0	0.0	0.0
13.3	75.0	106.3	0.0	0.0	0.0
0.0	0.0	0.0	15.7	0.0	0.0
0.0	0.0	0.0	0.0	33.4	0.0
0.0	0.0	0.0	0.0	0.0	33.5

Elastic constants [In]

1	2	3	4	5	6
91.3	32.0	54.4	0.0	0.0	0.0
32.0	91.3	54.4	0.0	0.0	0.0
54.4	54.4	66.8	0.0	0.0	0.0
0.0	0.0	0.0	10.2	0.0	0.0
0.0	0.0	0.0	0.0	10.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sn]

1	2	3	4	5	6
160.9	7.3	42.1	0.0	0.0	0.0
7.3	160.9	42.1	0.0	0.0	0.0
42.1	42.1	106.3	0.0	0.0	0.0
0.0	0.0	0.0	29.7	0.0	0.0
0.0	0.0	0.0	0.0	29.7	0.0
0.0	0.0	0.0	0.0	0.0	35.7

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
73.6	66.3	57.8	0.0	0.0	0.0
66.3	73.6	57.8	0.0	0.0	0.0
57.8	57.8	104.3	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	8.9	0.0
0.0	0.0	0.0	0.0	0.0	37.3

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
140.1	23.4	21.5	0.0	0.0	0.0
23.4	140.1	21.5	0.0	0.0	0.0
21.5	21.5	136.1	0.0	0.0	0.0
0.0	0.0	0.0	40.5	0.0	0.0
0.0	0.0	0.0	0.0	40.5	0.0
0.0	0.0	0.0	0.0	0.0	32.4