polymlp-00103-hybrid-0002 (Be-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-652876-[hcp-Mg]	-3.72657	-3.7274
icsd-42679-[Sb(mP4)]	-3.72656	-3.72741
icsd-236858-[O8]	-3.72655	-3.7275
icsd-189460-[MnP]	-3.72655	-3.72742
icsd-652633-[Sm]	-3.70581	-3.70709
icsd-161381-[K(HP)]	-3.69548	-3.69582
icsd-52916-[La]	-3.69547	-3.69582
icsd-182587-[Nickeline-NiAs]	-3.69543	-3.69581
icsd-642937-[Mn(cP20)]	-3.64853	-3.64691
icsd-52914-[ccp-Cu]	-3.64602	-3.64631
icsd-104296-[Hg(LT)]	-3.64602	-3.64709
icsd-194468-[I2]	-3.64602	-3.64632
icsd-653045-[Se(gamma)]	-3.64601	-3.64623
icsd-248500-[O2(mS4)]	-3.64601	-3.64629
icsd-57192-[Cs(tP8)]	-3.64601	-3.64634
icsd-616526-[As]	-3.646	-3.64623
icsd-189786-[Si(oS16)]	-3.646	-3.64631
icsd-157920-[IrV]	-3.646	-3.64633
icsd-168172-[I(Immm)]	-3.646	-3.64633
icsd-639810-[In]	-3.64599	-3.64632
icsd-76166-[U(beta)-CrFe]	-3.64123	-3.64092
icsd-76041-[U(beta)]	-3.64121	-3.64092
icsd-280872-[Ta(tP30)]	-3.64116	-3.64087
icsd-109012-[Li(cI16)]	-3.62876	-3.62915
icsd-653381-[U]	-3.62695	-3.62719
icsd-31829-[Graphite(3R)]	-3.62695	-3.62703
icsd-43216-[Sn(tI2)]	-3.62695	-3.62874
icsd-648333-[Pa]	-3.62695	-3.62873
icsd-656457-[Po(hR1)]	-3.62695	-3.62734
icsd-76156-[bcc-W]	-3.62694	-3.62874
icsd-52412-[Sc]	-3.62694	-3.62719
icsd-246446-[Bi(III)]	-3.62694	-3.62871
icsd-653719-[Bi]	-3.62694	-3.62715
icsd-182760-[C(C2/m)]	-3.62692	-3.62762
icsd-97742-[Sb2Te3]	-3.62692	-3.62728
icsd-108326-[Cr3Si]	-3.62265	-3.62328
icsd-30606-[Se(beta)]	-3.61448	-3.61754
icsd-52501-[Te(mP4)]	-3.60432	-3.61387
icsd-26482-[N2(cP8)]	-3.59971	-3.59971
icsd-27249-[CO]	-3.5997	-3.5997
icsd-165725-[Co(tP28)]	-3.59706	-3.59928
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.58479	-3.58462
icsd-653797-[Pu(mS34)]	-3.57727	-3.57842
icsd-105489-[FeB]	-3.56537	-3.56563
icsd-37090-[S6]	-3.55877	-3.55552
icsd-248474-[Pu(oF8)]	-3.54166	-3.54154
icsd-56897-[SmNiSb]	-3.53763	-3.53777
icsd-187431-[CaHg2]	-3.53762	-3.53778
icsd-43251-[S8(Fddd)]	-3.50507	-3.5055
icsd-26463-[S12]	-3.48316	-3.48827
icsd-2091-[Se3S5]	-3.4726	-3.47722
icsd-189436-[B(tP50)]	-3.46378	-3.46357
icsd-43539-[Ga(Cmcm)]	-3.44861	-3.44512
icsd-24892-[N2]	-3.42026	-3.4202
icsd-644520-[N2(epsilon)]	-3.39694	-3.39693
icsd-609832-[P(black)]	-3.39489	-3.3961
icsd-108682-[Pr(hP6)]	-3.29078	-3.29167
icsd-15535-[O2(hR2)]	-3.29	-3.28945
icsd-109028-[Bi(I4/mcm)]	-3.28528	-3.28635
icsd-182732-[BN(P1)]	-3.22071	-3.22104
icsd-109035-[Ca.15Sn.85]	-3.22064	-3.22074
icsd-162242-[Ca(III)]	-3.22064	-3.22096
icsd-109018-[Cs(HP)]	-3.11895	-3.11979
icsd-162256-[Ga]	-3.10786	-3.10663
icsd-236662-[Sn]	-3.00394	-3.00296
icsd-56503-[GaSb]	-3.00394	-3.00296
icsd-165132-[B28]	-2.9999	-2.99806
icsd-31170-[C(P63mc)]	-2.89905	-2.89935
icsd-193439-[Graphite(2H)]	-2.89903	-2.89935
icsd-62747-[B(hR12)]	-2.88937	-2.88909
icsd-188336-[(Ca8)xCa2]	-2.82744	-2.82617
icsd-28540-[H2]	-2.78992	-2.79166
icsd-109027-[Sr(HP)]	-2.72844	-2.72802
icsd-43211-[Po(alpha)]	-2.72321	-2.72506
icsd-181082-[C(P1)]	-2.72316	-2.72503
icsd-245950-[Ge(cF136)]	-2.3873	-2.38765
icsd-88820-[Si(HP)]	-2.32052	-2.32003
icsd-245956-[Ge]	-2.32033	-2.32006
icsd-173517-[Ge(HP)]	-2.31786	-2.31214
icsd-181908-[Si(I4/mmm)]	-2.14306	-2.14247
icsd-30101-[Wurtzite-ZnS(2H)]	-2.11713	-2.11684
icsd-167204-[Ge(hP8)]	-2.10541	-2.10333
icsd-41979-[Diamond-C(cF8)]	-2.09361	-2.09269
icsd-88815-[Graphite(oS16)]	-2.07269	-2.06764
icsd-185973-[C3N2]	-2.03896	-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6359	2.5006	2.5006	2.5006	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
37.5695	4.2174	4.2174	2.1123	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6359	2.5006	2.5006	2.5006	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.2074	2.2568	2.2568	16.1434	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.6542	2.2549	2.2549	7.1886	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
117.8208	4.9024	4.9024	4.9024	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
10.2848	2.1747	2.1747	2.1747	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.53	3.1592	3.1592	3.1592	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6359	2.5006	2.5006	2.5006	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.842	2.2647	2.2647	3.5667	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
153.8	119.9	119.9	0.0	0.0	0.0
119.9	153.8	119.9	0.0	0.0	0.0
119.9	119.9	153.8	0.0	0.0	0.0
0.0	0.0	0.0	202.3	0.0	0.0
0.0	0.0	0.0	0.0	202.3	0.0
0.0	0.0	0.0	0.0	0.0	202.3

Elastic constants [Sn]

1	2	3	4	5	6
77.0	135.9	17.0	0.0	0.0	0.0
135.9	77.0	17.0	0.0	0.0	0.0
17.0	17.0	375.8	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

Elastic constants [Bi]

1	2	3	4	5	6
339.3	0.0	119.9	0.0	0.0	0.0
0.0	339.3	119.9	0.0	0.0	0.0
119.9	119.9	153.8	0.0	0.0	0.0
0.0	0.0	0.0	202.3	0.0	0.0
0.0	0.0	0.0	0.0	202.3	0.0
0.0	0.0	0.0	0.0	0.0	16.4

Elastic constants [Sm]

1	2	3	4	5	6
318.0	15.5	27.5	13.2	0.0	0.0
15.5	318.1	27.5	0.0	0.0	0.0
27.5	27.5	365.8	0.0	0.0	0.0
13.2	0.0	0.0	158.1	0.0	0.0
0.0	0.0	0.0	0.0	158.2	13.0
0.0	0.0	0.0	0.0	13.0	151.0

Elastic constants [La]

1	2	3	4	5	6
314.4	24.8	23.3	0.0	0.0	0.0
24.8	314.4	23.3	0.0	0.0	0.0
23.3	23.3	359.5	0.0	0.0	0.0
0.0	0.0	0.0	148.8	0.0	0.0
0.0	0.0	0.0	0.0	148.9	0.0
0.0	0.0	0.0	0.0	0.0	146.2

Elastic constants [diamond]

1	2	3	4	5	6
3.0	67.9	67.9	0.0	0.0	0.0
67.9	3.0	67.9	0.0	0.0	0.0
67.9	67.9	3.0	0.0	0.0	0.0
0.0	0.0	0.0	6.5	0.0	0.0
0.0	0.0	0.0	0.0	6.5	0.0
0.0	0.0	0.0	0.0	0.0	6.5

Elastic constants [sc]

1	2	3	4	5	6
20.3	101.5	101.5	0.0	0.0	0.0
101.5	20.3	101.5	0.0	0.0	0.0
101.5	101.5	20.3	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

Elastic constants [fcc]

1	2	3	4	5	6
198.1	88.1	88.1	0.0	0.0	0.0
88.1	198.1	88.1	0.0	0.0	0.0
88.1	88.1	198.1	0.0	0.0	0.0
0.0	0.0	0.0	164.1	0.0	0.0
0.0	0.0	0.0	0.0	164.1	0.0
0.0	0.0	0.0	0.0	0.0	164.1

Elastic constants [bcc]

1	2	3	4	5	6
153.8	119.9	119.9	0.0	0.0	0.0
119.9	153.8	119.9	0.0	0.0	0.0
119.9	119.9	153.8	0.0	0.0	0.0
0.0	0.0	0.0	202.3	0.0	0.0
0.0	0.0	0.0	0.0	202.3	0.0
0.0	0.0	0.0	0.0	0.0	202.3

Elastic constants [hcp]

1	2	3	4	5	6
324.6	0.0	38.5	0.0	0.0	0.0
0.0	324.4	38.5	0.0	0.0	0.0
38.5	38.5	353.3	0.0	0.0	0.0
0.0	0.0	0.0	168.1	0.0	0.0
0.0	0.0	0.0	0.0	168.1	0.0
0.0	0.0	0.0	0.0	0.0	163.2