polymlp-00253-hybrid-0016 (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)]	-3.72173	-3.72168
icsd-31829-[Graphite(3R)]	-3.72171	-3.7215
icsd-167204-[Ge(hP8)]	-3.7127	-3.71303
icsd-30101-[Wurtzite-ZnS(2H)]	-3.70361	-3.70369
icsd-245950-[Ge(cF136)]	-3.69556	-3.69567
icsd-181908-[Si(I4/mmm)]	-3.6383	-3.63795
icsd-165132-[B28]	-3.61115	-3.61113
icsd-88820-[Si(HP)]	-3.58465	-3.58433
icsd-173517-[Ge(HP)]	-3.58042	-3.58241
icsd-245956-[Ge]	-3.57933	-3.57956
icsd-182732-[BN(P1)]	-3.50695	-3.50883
icsd-56503-[GaSb]	-3.50536	-3.50711
icsd-236662-[Sn]	-3.50536	-3.50711
icsd-653719-[Bi]	-3.5052	-3.50565
icsd-109012-[Li(cI16)]	-3.50045	-3.50066
icsd-189786-[Si(oS16)]	-3.49781	-3.50047
icsd-109035-[Ca.15Sn.85]	-3.49254	-3.49196
icsd-97742-[Sb2Te3]	-3.49245	-3.49261
icsd-162256-[Ga]	-3.49236	-3.49396
icsd-52501-[Te(mP4)]	-3.49223	-3.49352
icsd-653381-[U]	-3.49214	-3.49344
icsd-43211-[Po(alpha)]	-3.48939	-3.49268
icsd-181082-[C(P1)]	-3.48938	-3.49268
icsd-109027-[Sr(HP)]	-3.48938	-3.49268
icsd-162242-[Ca(III)]	-3.48938	-3.49027
icsd-653045-[Se(gamma)]	-3.48934	-3.48962
icsd-616526-[As]	-3.48932	-3.48961
icsd-31692-[Pu(mP16)]	-3.48927	-3.4914
icsd-42679-[Sb(mP4)]	-3.48904	-3.49002
icsd-644520-[N2(epsilon)]	-3.48897	-3.48896
icsd-57192-[Cs(tP8)]	-3.48896	-3.49278
icsd-26482-[N2(cP8)]	-3.48876	-3.49263
icsd-27249-[CO]	-3.48865	-3.49255
icsd-52412-[Sc]	-3.48851	-3.49237
icsd-182587-[Nickeline-NiAs]	-3.46937	-3.46989
icsd-31170-[C(P63mc)]	-3.46935	-3.4699
icsd-189460-[MnP]	-3.46919	-3.46955
icsd-43251-[S8(Fddd)]	-3.46623	-3.46655
icsd-30606-[Se(beta)]	-3.46327	-3.46384
icsd-109018-[Cs(HP)]	-3.4362	-3.43745
icsd-182760-[C(C2/m)]	-3.43333	-3.43327
icsd-653797-[Pu(mS34)]	-3.42952	-3.43003
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.42123	-3.41987
icsd-236858-[O8]	-3.42056	-3.42114
icsd-648333-[Pa]	-3.41841	-3.41686
icsd-246446-[Bi(III)]	-3.4184	-3.41686
icsd-189436-[B(tP50)]	-3.41415	-3.41433
icsd-194468-[I2]	-3.41408	-3.41442
icsd-56897-[SmNiSb]	-3.41391	-3.41304
icsd-187431-[CaHg2]	-3.41384	-3.41302
icsd-652876-[hcp-Mg]	-3.41155	-3.41203
icsd-248500-[O2(mS4)]	-3.41144	-3.41279
icsd-639810-[In]	-3.41094	-3.41248
icsd-168172-[I(Immm)]	-3.41092	-3.41246
icsd-104296-[Hg(LT)]	-3.41051	-3.41006
icsd-52914-[ccp-Cu]	-3.41051	-3.41107
icsd-108682-[Pr(hP6)]	-3.41036	-3.41049
icsd-157920-[IrV]	-3.41035	-3.41222
icsd-24892-[N2]	-3.40989	-3.41822
icsd-15535-[O2(hR2)]	-3.40966	-3.4144
icsd-652633-[Sm]	-3.40741	-3.41076
icsd-52916-[La]	-3.40572	-3.40631
icsd-161381-[K(HP)]	-3.40556	-3.40636
icsd-76156-[bcc-W]	-3.40281	-3.39819
icsd-43216-[Sn(tI2)]	-3.4028	-3.3982
icsd-76166-[U(beta)-CrFe]	-3.39848	-3.3996
icsd-280872-[Ta(tP30)]	-3.39847	-3.39954
icsd-76041-[U(beta)]	-3.39646	-3.3979
icsd-609832-[P(black)]	-3.39263	-3.3931
icsd-43539-[Ga(Cmcm)]	-3.39037	-3.39012
icsd-188336-[(Ca8)xCa2]	-3.38848	-3.3885
icsd-2091-[Se3S5]	-3.38673	-3.38706
icsd-165725-[Co(tP28)]	-3.38391	-3.38407
icsd-37090-[S6]	-3.38109	-3.37884
icsd-642937-[Mn(cP20)]	-3.3807	-3.37927
icsd-109028-[Bi(I4/mcm)]	-3.37534	-3.37646
icsd-656457-[Po(hR1)]	-3.37157	-3.37108
icsd-105489-[FeB]	-3.36027	-3.36059
icsd-62747-[B(hR12)]	-3.35902	-3.35866
icsd-108326-[Cr3Si]	-3.35881	-3.35974
icsd-26463-[S12]	-3.34916	-3.34975
icsd-185973-[C3N2]	-3.34052	-3.34024
icsd-193439-[Graphite(2H)]	-3.29601	-3.29801
icsd-88815-[Graphite(oS16)]	-3.2809	-3.28265
icsd-28540-[H2]	-3.0305	-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.499	4.2818	4.2818	4.2818	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.7069	3.3827	3.3827	3.3827	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4707	2.8872	2.8872	2.697	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.0628	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
193.3815	5.7828	5.7828	5.7828	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4707	2.8872	2.8872	2.697	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
39.2307	2.9192	2.9192	4.6035	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
77.738	5.2062	5.2062	2.8681	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.8796	3.5981	3.5981	3.0032	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
204.8413	7.0814	7.0814	4.0849	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
60.0	62.2	62.2	0.0	0.0	0.0
62.2	60.0	62.2	0.0	0.0	0.0
62.2	62.2	60.0	0.0	0.0	0.0
0.0	0.0	0.0	18.2	0.0	0.0
0.0	0.0	0.0	0.0	18.2	0.0
0.0	0.0	0.0	0.0	0.0	18.2

Elastic constants [bcc]

1	2	3	4	5	6
40.9	78.1	78.1	0.0	0.0	0.0
78.1	40.9	78.1	0.0	0.0	0.0
78.1	78.1	40.9	0.0	0.0	0.0
0.0	0.0	0.0	17.2	0.0	0.0
0.0	0.0	0.0	0.0	17.2	0.0
0.0	0.0	0.0	0.0	0.0	17.2

Elastic constants [hcp]

1	2	3	4	5	6
107.3	82.4	8.3	0.0	0.0	0.0
82.4	107.3	8.3	0.0	0.0	0.0
8.3	8.3	166.0	0.0	0.0	0.0
0.0	0.0	0.0	40.0	0.0	0.0
0.0	0.0	0.0	0.0	40.1	0.0
0.0	0.0	0.0	0.0	0.0	13.9

Elastic constants [sc]

1	2	3	4	5	6
150.0	28.1	28.1	0.0	0.0	0.0
28.1	150.0	28.1	0.0	0.0	0.0
28.1	28.1	150.0	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	11.9

Elastic constants [diamond]

1	2	3	4	5	6
107.3	37.6	37.6	0.0	0.0	0.0
37.6	107.3	37.6	0.0	0.0	0.0
37.6	37.6	107.3	0.0	0.0	0.0
0.0	0.0	0.0	71.3	0.0	0.0
0.0	0.0	0.0	0.0	71.3	0.0
0.0	0.0	0.0	0.0	0.0	71.3

Elastic constants [Ga]

1	2	3	4	5	6
166.0	8.3	8.3	0.0	0.0	0.0
8.3	107.3	82.4	0.0	0.0	0.0
8.3	82.4	107.3	0.0	0.0	0.0
0.0	0.0	0.0	13.9	0.0	0.0
0.0	0.0	0.0	0.0	40.1	0.0
0.0	0.0	0.0	0.0	0.0	40.2

Elastic constants [In]

1	2	3	4	5	6
94.6	45.7	59.0	0.0	0.0	0.0
45.7	94.6	59.0	0.0	0.0	0.0
59.0	59.0	75.2	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sn]

1	2	3	4	5	6
147.9	8.0	46.9	0.0	0.0	0.0
8.0	147.9	46.9	0.0	0.0	0.0
46.9	46.9	95.7	0.0	0.0	0.0
0.0	0.0	0.0	38.0	0.0	0.0
0.0	0.0	0.0	0.0	38.0	0.0
0.0	0.0	0.0	0.0	0.0	43.3

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
75.6	46.4	59.1	0.0	0.0	0.0
46.4	75.6	59.1	0.0	0.0	0.0
59.1	59.1	101.1	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	34.6

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
154.9	5.0	11.7	0.0	0.0	0.0
5.0	154.9	11.7	0.0	0.0	0.0
11.7	11.7	145.7	0.0	0.0	0.0
0.0	0.0	0.0	47.1	0.0	0.0
0.0	0.0	0.0	0.0	47.1	0.0
0.0	0.0	0.0	0.0	0.0	28.4