polymlp-00136 (Ag-2024-06-05)

Energy distribution

../../../../_images/distribution2180.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred5.png

Equation of state

../../../../_images/polymlp_eos5.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep5.png

Phonon density of states

../../../../_images/polymlp_phonon_dos5.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.52864

-2.52936

icsd-639810-[In]

-2.52864

-2.52767

icsd-236858-[O8]

-2.52863

-2.52942

icsd-168172-[I(Immm)]

-2.52863

-2.52762

icsd-194468-[I2]

-2.5286

-2.52999

icsd-57192-[Cs(tP8)]

-2.52859

-2.52894

icsd-52914-[ccp-Cu]

-2.52858

-2.52994

icsd-189786-[Si(oS16)]

-2.52857

-2.52904

icsd-248500-[O2(mS4)]

-2.52857

-2.52807

icsd-108682-[Pr(hP6)]

-2.52853

-2.52993

icsd-52916-[La]

-2.52646

-2.52626

icsd-161381-[K(HP)]

-2.52643

-2.52629

icsd-31170-[C(P63mc)]

-2.52643

-2.52629

icsd-652633-[Sm]

-2.52602

-2.52693

icsd-31692-[Pu(mP16)]

-2.52466

-2.52474

icsd-189460-[MnP]

-2.52464

-2.52463

icsd-652876-[hcp-Mg]

-2.52462

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52461

-2.52452

icsd-653381-[U]

-2.5246

-2.5246

icsd-42679-[Sb(mP4)]

-2.52449

-2.52459

icsd-157920-[IrV]

-2.50698

-2.50663

icsd-52412-[Sc]

-2.49902

-2.49965

icsd-97742-[Sb2Te3]

-2.499

-2.49911

icsd-246446-[Bi(III)]

-2.499

-2.50011

icsd-648333-[Pa]

-2.499

-2.50022

icsd-43216-[Sn(tI2)]

-2.49895

-2.50023

icsd-105489-[FeB]

-2.49894

-2.49963

icsd-109012-[Li(cI16)]

-2.49774

-2.49796

icsd-76156-[bcc-W]

-2.49719

-2.4954

icsd-15535-[O2(hR2)]

-2.49717

-2.49623

icsd-656457-[Po(hR1)]

-2.49716

-2.49843

icsd-642937-[Mn(cP20)]

-2.47953

-2.47909

icsd-30606-[Se(beta)]

-2.47753

-2.47789

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

-2.47096

-2.4714

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

-2.46646

-2.46655

icsd-76041-[U(beta)]

-2.46635

-2.46606

icsd-280872-[Ta(tP30)]

-2.46597

-2.46574

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

-2.46588

-2.46565

icsd-56897-[SmNiSb]

-2.46504

-2.46459

icsd-187431-[CaHg2]

-2.46493

-2.46452

icsd-245956-[Ge]

-2.45817

-2.45718

icsd-52501-[Te(mP4)]

-2.45781

-2.4577

icsd-653797-[Pu(mS34)]

-2.44906

-2.44941

icsd-26482-[N2(cP8)]

-2.44476

-2.44542

icsd-108326-[Cr3Si]

-2.43763

-2.43831

icsd-24892-[N2]

-2.42793

-2.42821

icsd-31829-[Graphite(3R)]

-2.4279

-2.42737

icsd-165725-[Co(tP28)]

-2.42651

-2.42671

icsd-189436-[B(tP50)]

-2.4227

-2.42325

icsd-609832-[P(black)]

-2.41229

-2.4127

icsd-165132-[B28]

-2.40741

-2.40714

icsd-37090-[S6]

-2.40251

-2.40442

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

-2.39531

-2.39473

icsd-644520-[N2(epsilon)]

-2.35896

-2.3592

icsd-28540-[H2]

-2.34954

-2.34928

icsd-2091-[Se3S5]

-2.34767

-2.34743

icsd-162242-[Ca(III)]

-2.34164

-2.34082

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

-2.34154

-2.34055

icsd-109018-[Cs(HP)]

-2.32944

-2.32888

icsd-653719-[Bi]

-2.2993

-2.29889

icsd-162256-[Ga]

-2.29431

-2.29442

icsd-56503-[GaSb]

-2.28932

-2.29003

icsd-236662-[Sn]

-2.28932

-2.29002

icsd-43251-[S8(Fddd)]

-2.27225

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.26384

-2.26326

icsd-62747-[B(hR12)]

-2.23164

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.22549

-2.22528

icsd-616526-[As]

-2.19754

-2.19821

icsd-181082-[C(P1)]

-2.19753

-2.19821

icsd-43211-[Po(alpha)]

-2.19753

-2.19821

icsd-109027-[Sr(HP)]

-2.19753

-2.19821

icsd-653045-[Se(gamma)]

-2.19752

-2.19819

icsd-182732-[BN(P1)]

-2.19752

-2.19825

icsd-88815-[Graphite(oS16)]

-2.15815

-2.15829

icsd-185973-[C3N2]

-2.10339

-2.10343

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

-2.08537

-2.0842

icsd-26463-[S12]

-2.07191

-2.0723

icsd-193439-[Graphite(2H)]

-1.94271

-1.94247

icsd-88820-[Si(HP)]

-1.85384

-1.85475

icsd-173517-[Ge(HP)]

-1.82242

-1.82199

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

-1.7499

-1.75006

icsd-167204-[Ge(hP8)]

-1.74882

-1.74861

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

-1.7475

-1.74719

icsd-27249-[CO]

-1.74745

-1.74713

icsd-245950-[Ge(cF136)]

-1.74517

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9897

3.4214

3.4214

3.0744

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

79.0117

5.3279

5.3279

2.7834

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9897

3.4214

3.4214

3.0744

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.788

2.9306

2.9306

21.6173

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4393

2.9318

2.9318

9.5972

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

240.0593

6.215

6.215

6.215

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.7916

2.7498

2.7498

2.7498

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.3882

4.1484

4.1484

4.1484

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9672

3.3009

3.3009

3.3009

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7767

2.9287

2.9287

4.8165

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

79.5

96.0

84.3

0.0

0.0

0.0

96.0

79.5

84.3

0.0

0.0

0.0

84.3

84.3

106.2

0.0

0.0

0.0

0.0

0.0

0.0

46.3

0.0

0.0

0.0

0.0

0.0

0.0

46.3

0.0

0.0

0.0

0.0

0.0

0.0

58.0
Elastic constants [Sn]

1

2

3

4

5

6

170.8

16.9

28.3

0.0

0.0

0.0

16.9

170.8

28.3

0.0

0.0

0.0

28.3

28.3

179.6

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 [Bi]

1

2

3

4

5

6

145.3

30.2

84.3

0.0

0.0

0.0

30.2

145.3

84.3

0.0

0.0

0.0

84.3

84.3

106.2

0.0

0.0

0.0

0.0

0.0

0.0

46.5

0.0

0.0

0.0

0.0

0.0

0.0

46.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

136.7

71.9

62.1

3.6

0.0

0.0

71.9

136.7

62.1

0.0

0.0

0.0

62.1

62.1

144.6

0.0

0.0

0.0

3.6

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

23.9

3.6

0.0

0.0

0.0

0.0

3.6

32.3
Elastic constants [La]

1

2

3

4

5

6

137.0

72.7

63.3

0.0

0.0

0.0

72.7

137.0

63.3

0.0

0.0

0.0

63.3

63.3

144.9

0.0

0.0

0.0

0.0

0.0

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

32.0
Elastic constants [diamond]

1

2

3

4

5

6

24.6

32.7

32.7

0.0

0.0

0.0

32.7

24.6

32.7

0.0

0.0

0.0

32.7

32.7

24.6

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

21.7
Elastic constants [sc]

1

2

3

4

5

6

178.9

9.9

9.9

0.0

0.0

0.0

9.9

178.9

9.9

0.0

0.0

0.0

9.9

9.9

178.9

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

111.8

81.6

81.6

0.0

0.0

0.0

81.6

111.8

81.6

0.0

0.0

0.0

81.6

81.6

111.8

0.0

0.0

0.0

0.0

0.0

0.0

40.9

0.0

0.0

0.0

0.0

0.0

0.0

40.9

0.0

0.0

0.0

0.0

0.0

0.0

40.9
Elastic constants [bcc]

1

2

3

4

5

6

81.6

91.5

91.5

0.0

0.0

0.0

91.5

81.6

91.5

0.0

0.0

0.0

91.5

91.5

81.6

0.0

0.0

0.0

0.0

0.0

0.0

52.8

0.0

0.0

0.0

0.0

0.0

0.0

52.8

0.0

0.0

0.0

0.0

0.0

0.0

52.8
Elastic constants [hcp]

1

2

3

4

5

6

135.3

70.3

60.0

0.0

0.0

0.0

70.3

135.3

60.0

0.0

0.0

0.0

60.0

60.0

146.2

0.0

0.0

0.0

0.0

0.0

0.0

23.7

0.0

0.0

0.0

0.0

0.0

0.0

23.7

0.0

0.0

0.0

0.0

0.0

0.0

32.4