polymlp-00192 (Zr-2024-07-19)

Energy distribution

../../../../_images/distribution2837.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred662.png

Equation of state

../../../../_images/polymlp_eos662.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep662.png

Phonon density of states

../../../../_images/polymlp_phonon_dos662.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-6.19579

-6.19571

icsd-189460-[MnP]

-6.19577

-6.19574

icsd-31692-[Pu(mP16)]

-6.19574

-6.19571

icsd-56897-[SmNiSb]

-6.19574

-6.19554

icsd-187431-[CaHg2]

-6.19574

-6.19554

icsd-236858-[O8]

-6.19565

-6.19557

icsd-653381-[U]

-6.19558

-6.1955

icsd-42679-[Sb(mP4)]

-6.17086

-6.17972

icsd-652633-[Sm]

-6.17002

-6.17055

icsd-52914-[ccp-Cu]

-6.15784

-6.1573

icsd-104296-[Hg(LT)]

-6.15783

-6.15722

icsd-639810-[In]

-6.15783

-6.15721

icsd-52501-[Te(mP4)]

-6.15783

-6.15708

icsd-168172-[I(Immm)]

-6.15782

-6.15727

icsd-248500-[O2(mS4)]

-6.1578

-6.15709

icsd-189786-[Si(oS16)]

-6.1578

-6.15711

icsd-57192-[Cs(tP8)]

-6.15774

-6.15715

icsd-108682-[Pr(hP6)]

-6.15749

-6.1657

icsd-161381-[K(HP)]

-6.15004

-6.14857

icsd-52916-[La]

-6.15004

-6.14858

icsd-31170-[C(P63mc)]

-6.15001

-6.14818

icsd-2091-[Se3S5]

-6.14486

-6.14707

icsd-109012-[Li(cI16)]

-6.13901

-6.15167

icsd-157920-[IrV]

-6.13706

-6.13544

icsd-52412-[Sc]

-6.13543

-6.13359

icsd-43216-[Sn(tI2)]

-6.13542

-6.13419

icsd-246446-[Bi(III)]

-6.13541

-6.13419

icsd-648333-[Pa]

-6.1354

-6.1342

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

-6.1354

-6.13375

icsd-105489-[FeB]

-6.13517

-6.14298

icsd-248474-[Pu(oF8)]

-6.11528

-6.11407

icsd-97742-[Sb2Te3]

-6.11118

-6.11034

icsd-656457-[Po(hR1)]

-6.11116

-6.11103

icsd-644520-[N2(epsilon)]

-6.11116

-6.11067

icsd-76156-[bcc-W]

-6.11115

-6.11093

icsd-616526-[As]

-6.11115

-6.11117

icsd-194468-[I2]

-6.1111

-6.11011

icsd-642937-[Mn(cP20)]

-6.1045

-6.10576

icsd-30606-[Se(beta)]

-6.10373

-6.10579

icsd-245956-[Ge]

-6.09912

-6.09946

icsd-26482-[N2(cP8)]

-6.09521

-6.09527

icsd-27249-[CO]

-6.0952

-6.09528

icsd-76041-[U(beta)]

-6.08393

-6.08696

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

-6.07665

-6.07703

icsd-280872-[Ta(tP30)]

-6.07657

-6.07737

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

-6.06439

-6.06292

icsd-108326-[Cr3Si]

-6.05986

-6.05875

icsd-24892-[N2]

-6.05183

-6.0518

icsd-15535-[O2(hR2)]

-6.03571

-6.03518

icsd-31829-[Graphite(3R)]

-6.03569

-6.03527

icsd-43539-[Ga(Cmcm)]

-6.03158

-6.03078

icsd-189436-[B(tP50)]

-6.02445

-6.02294

icsd-188336-[(Ca8)xCa2]

-6.01941

-6.01815

icsd-609832-[P(black)]

-6.01941

-6.01817

icsd-165725-[Co(tP28)]

-6.00403

-6.00335

icsd-173517-[Ge(HP)]

-5.98797

-6.00358

icsd-28540-[H2]

-5.94553

-5.94415

icsd-165132-[B28]

-5.94297

-5.94742

icsd-43251-[S8(Fddd)]

-5.94192

-5.94197

icsd-167204-[Ge(hP8)]

-5.91441

-5.97271

icsd-37090-[S6]

-5.86648

-5.86549

icsd-26463-[S12]

-5.85572

-5.88865

icsd-162242-[Ca(III)]

-5.82892

-5.82818

icsd-162256-[Ga]

-5.82891

-5.82822

icsd-193439-[Graphite(2H)]

-5.82891

-5.82822

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

-5.82891

-5.82753

icsd-109018-[Cs(HP)]

-5.79135

-5.7913

icsd-653719-[Bi]

-5.73413

-5.73301

icsd-56503-[GaSb]

-5.70751

-5.70532

icsd-236662-[Sn]

-5.70751

-5.70531

icsd-62747-[B(hR12)]

-5.55586

-5.55358

icsd-653045-[Se(gamma)]

-5.31409

-5.31346

icsd-43211-[Po(alpha)]

-5.31409

-5.31292

icsd-182732-[BN(P1)]

-5.31409

-5.31274

icsd-181082-[C(P1)]

-5.31404

-5.31331

icsd-109027-[Sr(HP)]

-5.31377

-5.32522

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

-5.24778

-5.25991

icsd-182587-[Nickeline-NiAs]

-5.24329

-5.24205

icsd-185973-[C3N2]

-5.17554

-5.17545

icsd-88815-[Graphite(oS16)]

-5.12477

-5.12421

icsd-88820-[Si(HP)]

-4.72295

-4.71702

icsd-245950-[Ge(cF136)]

-4.6573

-4.65625

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

-3.79993

-3.79862

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

-3.78779

-3.78571

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

-3.78277

-3.77672

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.4441

3.7929

3.7929

3.1589

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

93.5323

5.5266

5.5266

3.0623

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.4441

3.7929

3.7929

3.1589

90.0

90.0

90.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

185.821

3.1997

5.5866

10.3953

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

242.3086

6.2343

6.2343

6.2343

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.4914

2.9041

2.9041

2.9041

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.0685

4.5155

4.5155

4.5155

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.2989

3.5648

3.5648

3.5648

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.4475

3.2232

3.2232

5.1625

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

112.7

100.7

69.3

0.0

0.0

0.0

100.7

112.7

69.3

0.0

0.0

0.0

69.3

69.3

162.6

0.0

0.0

0.0

0.0

0.0

0.0

42.8

0.0

0.0

0.0

0.0

0.0

0.0

42.8

0.0

0.0

0.0

0.0

0.0

0.0

30.6
Elastic constants [Sn]

1

2

3

4

5

6

162.0

52.8

58.8

0.0

0.0

0.0

52.8

162.0

58.8

0.0

0.0

0.0

58.8

58.8

176.4

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

138.0

75.5

69.3

0.0

0.0

0.0

75.5

138.0

69.3

0.0

0.0

0.0

69.3

69.3

162.6

0.0

0.0

0.0

0.0

0.0

0.0

42.7

0.0

0.0

0.0

0.0

0.0

0.0

42.7

0.0

0.0

0.0

0.0

0.0

0.0

6.6
Elastic constants [La]

1

2

3

4

5

6

152.3

69.4

67.6

0.0

0.0

0.0

69.4

143.3

69.2

0.0

0.0

0.0

67.6

69.2

150.5

0.0

0.0

0.0

0.0

0.0

0.0

17.5

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

35.9
Elastic constants [diamond]

1

2

3

4

5

6

0.0

65.2

65.2

0.0

0.0

0.0

65.2

0.0

65.2

0.0

0.0

0.0

65.2

65.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

2.7

0.0

0.0

0.0

0.0

0.0

0.0

2.7
Elastic constants [sc]

1

2

3

4

5

6

140.9

44.2

44.2

0.0

0.0

0.0

44.2

140.9

44.2

0.0

0.0

0.0

44.2

44.2

140.9

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

123.8

86.4

86.4

0.0

0.0

0.0

86.4

123.8

86.4

0.0

0.0

0.0

86.4

86.4

123.8

0.0

0.0

0.0

0.0

0.0

0.0

52.4

0.0

0.0

0.0

0.0

0.0

0.0

52.4

0.0

0.0

0.0

0.0

0.0

0.0

52.4
Elastic constants [bcc]

1

2

3

4

5

6

83.9

101.8

101.8

0.0

0.0

0.0

101.8

83.9

101.8

0.0

0.0

0.0

101.8

101.8

83.9

0.0

0.0

0.0

0.0

0.0

0.0

31.3

0.0

0.0

0.0

0.0

0.0

0.0

31.3

0.0

0.0

0.0

0.0

0.0

0.0

31.3
Elastic constants [hcp]

1

2

3

4

5

6

162.2

61.3

73.9

0.0

0.0

0.0

61.3

162.2

73.9

0.0

0.0

0.0

73.9

73.9

167.1

0.0

0.0

0.0

0.0

0.0

0.0

33.1

0.0

0.0

0.0

0.0

0.0

0.0

33.2

0.0

0.0

0.0

0.0

0.0

0.0

49.9