polymlp-00040 (Sc-2024-07-19)

Energy distribution

../../../../_images/distribution2695.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred520.png

Equation of state

../../../../_images/polymlp_eos520.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep520.png

Phonon density of states

../../../../_images/polymlp_phonon_dos520.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-4.22426

-4.21972

icsd-652876-[hcp-Mg]

-4.22425

-4.21971

icsd-236858-[O8]

-4.22424

-4.2197

icsd-31692-[Pu(mP16)]

-4.22422

-4.21965

icsd-652633-[Sm]

-4.20584

-4.20579

icsd-52916-[La]

-4.19631

-4.19679

icsd-161381-[K(HP)]

-4.1963

-4.19677

icsd-31170-[C(P63mc)]

-4.1963

-4.19679

icsd-182587-[Nickeline-NiAs]

-4.19626

-4.19675

icsd-104296-[Hg(LT)]

-4.17241

-4.17193

icsd-168172-[I(Immm)]

-4.17241

-4.17199

icsd-42679-[Sb(mP4)]

-4.17241

-4.17201

icsd-52914-[ccp-Cu]

-4.17241

-4.172

icsd-246446-[Bi(III)]

-4.17241

-4.17199

icsd-57192-[Cs(tP8)]

-4.1724

-4.17199

icsd-248500-[O2(mS4)]

-4.17239

-4.17197

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

-4.17238

-4.17198

icsd-639810-[In]

-4.17236

-4.17195

icsd-108682-[Pr(hP6)]

-4.1723

-4.17184

icsd-189786-[Si(oS16)]

-4.17079

-4.17436

icsd-187431-[CaHg2]

-4.16444

-4.16428

icsd-56897-[SmNiSb]

-4.16441

-4.16421

icsd-157920-[IrV]

-4.14946

-4.15074

icsd-109012-[Li(cI16)]

-4.14698

-4.152

icsd-2091-[Se3S5]

-4.12811

-4.13681

icsd-648333-[Pa]

-4.11668

-4.1156

icsd-43216-[Sn(tI2)]

-4.11667

-4.11545

icsd-52412-[Sc]

-4.11667

-4.11564

icsd-162256-[Ga]

-4.11666

-4.11563

icsd-194468-[I2]

-4.11653

-4.11576

icsd-105489-[FeB]

-4.11646

-4.11572

icsd-76156-[bcc-W]

-4.11622

-4.11585

icsd-656457-[Po(hR1)]

-4.11622

-4.11585

icsd-97742-[Sb2Te3]

-4.11621

-4.11574

icsd-248474-[Pu(oF8)]

-4.11309

-4.1112

icsd-27249-[CO]

-4.09813

-4.10056

icsd-26482-[N2(cP8)]

-4.09811

-4.1006

icsd-280872-[Ta(tP30)]

-4.08719

-4.0868

icsd-189436-[B(tP50)]

-4.06716

-4.07466

icsd-653797-[Pu(mS34)]

-4.05852

-4.07227

icsd-642937-[Mn(cP20)]

-4.05037

-4.04799

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

-4.03694

-4.0422

icsd-609832-[P(black)]

-4.03087

-4.03123

icsd-43251-[S8(Fddd)]

-4.0271

-4.02751

icsd-52501-[Te(mP4)]

-4.02646

-4.02538

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

-4.02085

-4.01899

icsd-76041-[U(beta)]

-4.01528

-4.0125

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

-4.00517

-4.0068

icsd-43539-[Ga(Cmcm)]

-3.99858

-3.99878

icsd-30606-[Se(beta)]

-3.98889

-3.99651

icsd-108326-[Cr3Si]

-3.98441

-3.97922

icsd-165725-[Co(tP28)]

-3.93124

-3.93721

icsd-644520-[N2(epsilon)]

-3.91756

-3.91977

icsd-37090-[S6]

-3.91595

-3.91357

icsd-189460-[MnP]

-3.85187

-3.85116

icsd-56503-[GaSb]

-3.82617

-3.82527

icsd-236662-[Sn]

-3.82617

-3.82528

icsd-653719-[Bi]

-3.82597

-3.82516

icsd-62747-[B(hR12)]

-3.82049

-3.8152

icsd-109018-[Cs(HP)]

-3.81317

-3.81239

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

-3.8048

-3.80411

icsd-188336-[(Ca8)xCa2]

-3.70595

-3.70763

icsd-245956-[Ge]

-3.55134

-3.55098

icsd-173517-[Ge(HP)]

-3.48258

-3.48699

icsd-43211-[Po(alpha)]

-3.47704

-3.4764

icsd-181082-[C(P1)]

-3.47704

-3.4764

icsd-616526-[As]

-3.47703

-3.47652

icsd-31829-[Graphite(3R)]

-3.47703

-3.47649

icsd-653045-[Se(gamma)]

-3.47702

-3.47649

icsd-182732-[BN(P1)]

-3.47686

-3.47663

icsd-162242-[Ca(III)]

-3.47669

-3.47659

icsd-109027-[Sr(HP)]

-3.47667

-3.47656

icsd-185973-[C3N2]

-3.475

-3.48093

icsd-165132-[B28]

-3.41952

-3.42545

icsd-193439-[Graphite(2H)]

-3.38453

-3.38544

icsd-26463-[S12]

-3.35638

-3.35423

icsd-88815-[Graphite(oS16)]

-3.33823

-3.3381

icsd-245950-[Ge(cF136)]

-3.33791

-3.3386

icsd-28540-[H2]

-3.17752

-3.18569

icsd-88820-[Si(HP)]

-3.14597

-3.14623

icsd-24892-[N2]

-2.95526

-2.95859

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

-2.3019

-2.30028

icsd-167204-[Ge(hP8)]

-2.28873

-2.28571

icsd-15535-[O2(hR2)]

-2.26782

-2.27004

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

-2.26774

-2.26998

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

-2.25513

-2.25485

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8154

3.7114

3.7114

3.544

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

95.9731

5.5794

5.5794

3.0831

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8154

3.7114

3.7114

3.544

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

217.7981

3.2835

3.2835

23.3264

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8111

3.2733

3.2733

10.4332

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

247.3085

6.2769

6.2769

6.2769

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.4888

2.943

2.943

2.943

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8452

4.5923

4.5923

4.5923

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.794

3.6542

3.6542

3.6542

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.364

3.3031

3.3031

5.1186

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

44.9

66.5

51.5

0.0

0.0

0.0

66.5

44.9

51.5

0.0

0.0

0.0

51.5

51.5

62.9

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

28.6
Elastic constants [Sn]

1

2

3

4

5

6

80.8

16.1

12.0

0.0

0.0

0.0

16.1

80.8

12.0

0.0

0.0

0.0

12.0

12.0

70.6

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

84.9

26.5

51.5

0.0

0.0

0.0

26.5

84.9

51.5

0.0

0.0

0.0

51.5

51.5

62.9

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

101.0

31.9

33.1

2.9

0.0

0.0

31.9

101.0

33.1

0.0

0.0

0.0

33.1

33.1

98.4

0.0

0.0

0.0

2.9

0.0

0.0

27.1

0.0

0.0

0.0

0.0

0.0

0.0

27.2

2.9

0.0

0.0

0.0

0.0

2.9

34.6
Elastic constants [La]

1

2

3

4

5

6

97.8

31.9

31.7

0.0

0.0

0.0

31.9

97.8

31.7

0.0

0.0

0.0

31.7

31.7

97.5

0.0

0.0

0.0

0.0

0.0

0.0

25.4

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

33.0
Elastic constants [diamond]

1

2

3

4

5

6

0.0

35.8

35.8

0.0

0.0

0.0

35.8

0.0

35.8

0.0

0.0

0.0

35.8

35.8

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

30.6

22.7

22.7

0.0

0.0

0.0

22.7

30.6

22.7

0.0

0.0

0.0

22.7

22.7

30.6

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

67.3

35.1

35.1

0.0

0.0

0.0

35.1

67.3

35.1

0.0

0.0

0.0

35.1

35.1

67.3

0.0

0.0

0.0

0.0

0.0

0.0

35.5

0.0

0.0

0.0

0.0

0.0

0.0

35.5

0.0

0.0

0.0

0.0

0.0

0.0

35.5
Elastic constants [bcc]

1

2

3

4

5

6

44.7

55.9

55.9

0.0

0.0

0.0

55.9

44.7

55.9

0.0

0.0

0.0

55.9

55.9

44.7

0.0

0.0

0.0

0.0

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

25.8
Elastic constants [hcp]

1

2

3

4

5

6

107.0

31.4

35.8

0.0

0.0

0.0

31.4

107.0

35.8

0.0

0.0

0.0

35.8

35.8

98.3

0.0

0.0

0.0

0.0

0.0

0.0

31.1

0.0

0.0

0.0

0.0

0.0

0.0

30.9

0.0

0.0

0.0

0.0

0.0

0.0

37.9