polymlp-00284 (Be-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2314.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred139.png

Equation of state

../../../../_images/polymlp_eos139.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep139.png

Phonon density of states

../../../../_images/polymlp_phonon_dos139.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-3.72714

-3.7274

icsd-42679-[Sb(mP4)]

-3.72714

-3.72741

icsd-236858-[O8]

-3.72713

-3.7275

icsd-189460-[MnP]

-3.72713

-3.72742

icsd-652633-[Sm]

-3.70625

-3.70709

icsd-161381-[K(HP)]

-3.69583

-3.69582

icsd-52916-[La]

-3.69582

-3.69582

icsd-182587-[Nickeline-NiAs]

-3.69578

-3.69581

icsd-642937-[Mn(cP20)]

-3.64725

-3.64691

icsd-194468-[I2]

-3.64608

-3.64632

icsd-104296-[Hg(LT)]

-3.64608

-3.64709

icsd-52914-[ccp-Cu]

-3.64608

-3.64631

icsd-653045-[Se(gamma)]

-3.64607

-3.64623

icsd-248500-[O2(mS4)]

-3.64607

-3.64629

icsd-616526-[As]

-3.64607

-3.64623

icsd-57192-[Cs(tP8)]

-3.64607

-3.64634

icsd-189786-[Si(oS16)]

-3.64607

-3.64631

icsd-157920-[IrV]

-3.64607

-3.64633

icsd-168172-[I(Immm)]

-3.64606

-3.64633

icsd-639810-[In]

-3.64605

-3.64632

icsd-76166-[U(beta)-CrFe]

-3.64066

-3.64092

icsd-76041-[U(beta)]

-3.64065

-3.64092

icsd-280872-[Ta(tP30)]

-3.64061

-3.64087

icsd-109012-[Li(cI16)]

-3.62847

-3.62915

icsd-653381-[U]

-3.62684

-3.62719

icsd-656457-[Po(hR1)]

-3.62684

-3.62734

icsd-31829-[Graphite(3R)]

-3.62684

-3.62703

icsd-76156-[bcc-W]

-3.62684

-3.62874

icsd-43216-[Sn(tI2)]

-3.62684

-3.62874

icsd-648333-[Pa]

-3.62684

-3.62873

icsd-52412-[Sc]

-3.62683

-3.62719

icsd-246446-[Bi(III)]

-3.62682

-3.62871

icsd-653719-[Bi]

-3.62682

-3.62715

icsd-182760-[C(C2/m)]

-3.62681

-3.62762

icsd-97742-[Sb2Te3]

-3.62678

-3.62728

icsd-108326-[Cr3Si]

-3.6224

-3.62328

icsd-30606-[Se(beta)]

-3.61623

-3.61754

icsd-52501-[Te(mP4)]

-3.61082

-3.61387

icsd-26482-[N2(cP8)]

-3.59975

-3.59971

icsd-27249-[CO]

-3.59975

-3.5997

icsd-165725-[Co(tP28)]

-3.59915

-3.59928

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.58438

-3.58462

icsd-653797-[Pu(mS34)]

-3.57797

-3.57842

icsd-105489-[FeB]

-3.5654

-3.56563

icsd-37090-[S6]

-3.55689

-3.55552

icsd-248474-[Pu(oF8)]

-3.54114

-3.54154

icsd-56897-[SmNiSb]

-3.53782

-3.53777

icsd-187431-[CaHg2]

-3.53781

-3.53778

icsd-43251-[S8(Fddd)]

-3.5055

-3.5055

icsd-26463-[S12]

-3.48617

-3.48827

icsd-2091-[Se3S5]

-3.47617

-3.47722

icsd-189436-[B(tP50)]

-3.46381

-3.46357

icsd-43539-[Ga(Cmcm)]

-3.4465

-3.44512

icsd-24892-[N2]

-3.41999

-3.4202

icsd-644520-[N2(epsilon)]

-3.39689

-3.39693

icsd-609832-[P(black)]

-3.3959

-3.3961

icsd-108682-[Pr(hP6)]

-3.29052

-3.29167

icsd-15535-[O2(hR2)]

-3.29026

-3.28945

icsd-109028-[Bi(I4/mcm)]

-3.28518

-3.28635

icsd-182732-[BN(P1)]

-3.22086

-3.22104

icsd-109035-[Ca.15Sn.85]

-3.22079

-3.22074

icsd-162242-[Ca(III)]

-3.22079

-3.22096

icsd-109018-[Cs(HP)]

-3.11873

-3.11979

icsd-162256-[Ga]

-3.107

-3.10663

icsd-56503-[GaSb]

-3.00324

-3.00296

icsd-236662-[Sn]

-3.00324

-3.00296

icsd-165132-[B28]

-2.99814

-2.99806

icsd-31170-[C(P63mc)]

-2.899

-2.89935

icsd-193439-[Graphite(2H)]

-2.89897

-2.89935

icsd-62747-[B(hR12)]

-2.88878

-2.88909

icsd-188336-[(Ca8)xCa2]

-2.8274

-2.82617

icsd-28540-[H2]

-2.79128

-2.79166

icsd-109027-[Sr(HP)]

-2.72812

-2.72802

icsd-43211-[Po(alpha)]

-2.72352

-2.72506

icsd-181082-[C(P1)]

-2.72349

-2.72503

icsd-245950-[Ge(cF136)]

-2.38739

-2.38765

icsd-88820-[Si(HP)]

-2.31996

-2.32003

icsd-245956-[Ge]

-2.31981

-2.32006

icsd-173517-[Ge(HP)]

-2.31675

-2.31214

icsd-181908-[Si(I4/mmm)]

-2.1432

-2.14247

icsd-30101-[Wurtzite-ZnS(2H)]

-2.11705

-2.11684

icsd-167204-[Ge(hP8)]

-2.10342

-2.10333

icsd-41979-[Diamond-C(cF8)]

-2.09348

-2.09269

icsd-88815-[Graphite(oS16)]

-2.07122

-2.06764

icsd-185973-[C3N2]

-2.04465

-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6444

2.501

2.501

2.501

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.5789

4.2166

4.2166

2.1136

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6444

2.501

2.501

2.501

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.2061

2.2569

2.2569

16.1422

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.6525

2.2548

2.2548

7.1886

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

117.5772

4.899

4.899

4.899

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

10.2781

2.1742

2.1742

2.1742

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.5454

3.1597

3.1597

3.1597

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6444

2.501

2.501

2.501

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.8414

2.2642

2.2642

3.5681

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

167.0

107.0

107.0

0.0

0.0

0.0

107.0

167.0

107.0

0.0

0.0

0.0

107.0

107.0

167.0

0.0

0.0

0.0

0.0

0.0

0.0

199.3

0.0

0.0

0.0

0.0

0.0

0.0

199.3

0.0

0.0

0.0

0.0

0.0

0.0

199.3
Elastic constants [Sn]

1

2

3

4

5

6

70.0

143.5

1.7

0.0

0.0

0.0

143.5

70.0

1.7

0.0

0.0

0.0

1.7

1.7

358.0

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

0.0
Elastic constants [Bi]

1

2

3

4

5

6

342.3

0.0

107.0

0.0

0.0

0.0

0.0

342.3

107.0

0.0

0.0

0.0

107.0

107.0

167.0

0.0

0.0

0.0

0.0

0.0

0.0

203.6

0.0

0.0

0.0

0.0

0.0

0.0

203.6

0.0

0.0

0.0

0.0

0.0

0.0

23.4
Elastic constants [Sm]

1

2

3

4

5

6

328.1

13.9

8.4

23.5

0.0

0.0

13.9

328.1

8.4

0.0

0.0

0.0

8.4

8.4

410.0

0.0

0.0

0.0

23.5

0.0

0.0

156.9

0.0

0.0

0.0

0.0

0.0

0.0

157.1

23.7

0.0

0.0

0.0

0.0

23.7

159.3
Elastic constants [La]

1

2

3

4

5

6

329.4

10.8

0.0

0.0

0.0

0.0

10.8

329.4

0.0

0.0

0.0

0.0

0.0

0.0

346.6

0.0

0.0

0.0

0.0

0.0

0.0

159.0

0.0

0.0

0.0

0.0

0.0

0.0

158.8

0.0

0.0

0.0

0.0

0.0

0.0

161.3
Elastic constants [diamond]

1

2

3

4

5

6

7.1

61.6

61.6

0.0

0.0

0.0

61.6

7.1

61.6

0.0

0.0

0.0

61.6

61.6

7.1

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8
Elastic constants [sc]

1

2

3

4

5

6

22.6

93.2

93.2

0.0

0.0

0.0

93.2

22.6

93.2

0.0

0.0

0.0

93.2

93.2

22.6

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

213.1

65.7

65.7

0.0

0.0

0.0

65.7

213.1

65.7

0.0

0.0

0.0

65.7

65.7

213.1

0.0

0.0

0.0

0.0

0.0

0.0

149.1

0.0

0.0

0.0

0.0

0.0

0.0

149.1

0.0

0.0

0.0

0.0

0.0

0.0

149.1
Elastic constants [bcc]

1

2

3

4

5

6

167.0

107.0

107.0

0.0

0.0

0.0

107.0

167.0

107.0

0.0

0.0

0.0

107.0

107.0

167.0

0.0

0.0

0.0

0.0

0.0

0.0

199.3

0.0

0.0

0.0

0.0

0.0

0.0

199.3

0.0

0.0

0.0

0.0

0.0

0.0

199.3
Elastic constants [hcp]

1

2

3

4

5

6

334.3

18.3

16.0

0.0

0.0

0.0

18.3

334.3

16.0

0.0

0.0

0.0

16.0

16.0

380.8

0.0

0.0

0.0

0.0

0.0

0.0

170.1

0.0

0.0

0.0

0.0

0.0

0.0

170.0

0.0

0.0

0.0

0.0

0.0

0.0

161.8