polymlp-00281 (Zr-2024-07-19)

Energy distribution

../../../../_images/distribution2838.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred663.png

Equation of state

../../../../_images/polymlp_eos663.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep663.png

Phonon density of states

../../../../_images/polymlp_phonon_dos663.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-6.19603

-6.19571

icsd-189460-[MnP]

-6.19601

-6.19574

icsd-31692-[Pu(mP16)]

-6.19599

-6.19571

icsd-236858-[O8]

-6.1959

-6.19557

icsd-56897-[SmNiSb]

-6.1959

-6.19554

icsd-187431-[CaHg2]

-6.1959

-6.19554

icsd-653381-[U]

-6.19585

-6.1955

icsd-42679-[Sb(mP4)]

-6.17421

-6.17972

icsd-652633-[Sm]

-6.1704

-6.17055

icsd-52914-[ccp-Cu]

-6.15788

-6.1573

icsd-104296-[Hg(LT)]

-6.15788

-6.15722

icsd-639810-[In]

-6.15788

-6.15721

icsd-52501-[Te(mP4)]

-6.15787

-6.15708

icsd-168172-[I(Immm)]

-6.15786

-6.15727

icsd-248500-[O2(mS4)]

-6.15784

-6.15709

icsd-189786-[Si(oS16)]

-6.15784

-6.15711

icsd-57192-[Cs(tP8)]

-6.15778

-6.15715

icsd-108682-[Pr(hP6)]

-6.15753

-6.1657

icsd-161381-[K(HP)]

-6.14991

-6.14857

icsd-52916-[La]

-6.1499

-6.14858

icsd-31170-[C(P63mc)]

-6.14982

-6.14818

icsd-2091-[Se3S5]

-6.14512

-6.14707

icsd-109012-[Li(cI16)]

-6.14049

-6.15167

icsd-157920-[IrV]

-6.13708

-6.13544

icsd-52412-[Sc]

-6.13529

-6.13359

icsd-43216-[Sn(tI2)]

-6.13529

-6.13419

icsd-246446-[Bi(III)]

-6.13527

-6.13419

icsd-648333-[Pa]

-6.13526

-6.1342

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

-6.13526

-6.13375

icsd-105489-[FeB]

-6.13505

-6.14298

icsd-248474-[Pu(oF8)]

-6.11499

-6.11407

icsd-97742-[Sb2Te3]

-6.11107

-6.11034

icsd-656457-[Po(hR1)]

-6.11104

-6.11103

icsd-644520-[N2(epsilon)]

-6.11104

-6.11067

icsd-76156-[bcc-W]

-6.11103

-6.11093

icsd-616526-[As]

-6.11103

-6.11117

icsd-194468-[I2]

-6.11099

-6.11011

icsd-642937-[Mn(cP20)]

-6.10555

-6.10576

icsd-30606-[Se(beta)]

-6.1053

-6.10579

icsd-245956-[Ge]

-6.09849

-6.09946

icsd-26482-[N2(cP8)]

-6.09527

-6.09527

icsd-27249-[CO]

-6.09527

-6.09528

icsd-76041-[U(beta)]

-6.08561

-6.08696

icsd-280872-[Ta(tP30)]

-6.07654

-6.07737

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

-6.07646

-6.07703

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

-6.06427

-6.06292

icsd-108326-[Cr3Si]

-6.05989

-6.05875

icsd-24892-[N2]

-6.05173

-6.0518

icsd-15535-[O2(hR2)]

-6.0362

-6.03518

icsd-31829-[Graphite(3R)]

-6.03619

-6.03527

icsd-43539-[Ga(Cmcm)]

-6.03179

-6.03078

icsd-189436-[B(tP50)]

-6.02396

-6.02294

icsd-188336-[(Ca8)xCa2]

-6.01927

-6.01815

icsd-609832-[P(black)]

-6.01926

-6.01817

icsd-165725-[Co(tP28)]

-6.00391

-6.00335

icsd-173517-[Ge(HP)]

-6.00323

-6.00358

icsd-28540-[H2]

-5.94536

-5.94415

icsd-165132-[B28]

-5.94514

-5.94742

icsd-43251-[S8(Fddd)]

-5.9424

-5.94197

icsd-167204-[Ge(hP8)]

-5.92625

-5.97271

icsd-37090-[S6]

-5.8674

-5.86549

icsd-26463-[S12]

-5.85933

-5.88865

icsd-162242-[Ca(III)]

-5.82883

-5.82818

icsd-162256-[Ga]

-5.82882

-5.82822

icsd-193439-[Graphite(2H)]

-5.82882

-5.82822

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

-5.82882

-5.82753

icsd-109018-[Cs(HP)]

-5.7913

-5.7913

icsd-653719-[Bi]

-5.73411

-5.73301

icsd-56503-[GaSb]

-5.7075

-5.70532

icsd-236662-[Sn]

-5.7075

-5.70531

icsd-62747-[B(hR12)]

-5.55559

-5.55358

icsd-43211-[Po(alpha)]

-5.31416

-5.31292

icsd-653045-[Se(gamma)]

-5.31416

-5.31346

icsd-182732-[BN(P1)]

-5.31416

-5.31274

icsd-181082-[C(P1)]

-5.3141

-5.31331

icsd-109027-[Sr(HP)]

-5.31382

-5.32522

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

-5.24778

-5.25991

icsd-182587-[Nickeline-NiAs]

-5.24307

-5.24205

icsd-185973-[C3N2]

-5.17617

-5.17545

icsd-88815-[Graphite(oS16)]

-5.12427

-5.12421

icsd-88820-[Si(HP)]

-4.72231

-4.71702

icsd-245950-[Ge(cF136)]

-4.65726

-4.65625

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

-3.79994

-3.79862

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

-3.78795

-3.78571

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

-3.78191

-3.77672

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.4529

3.7929

3.7929

3.1594

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

93.5141

5.5262

5.5262

3.0622

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.4529

3.7929

3.7929

3.1594

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

209.1295

3.2165

3.2165

23.3405

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

185.8002

3.2125

5.5642

10.3945

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

242.3343

6.2345

6.2345

6.2345

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.4817

2.9037

2.9037

2.9037

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.064

4.5154

4.5154

4.5154

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.3004

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

46.4373

3.2231

3.2231

5.1615

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

108.2

100.9

70.1

0.0

0.0

0.0

100.9

108.2

70.1

0.0

0.0

0.0

70.1

70.1

158.7

0.0

0.0

0.0

0.0

0.0

0.0

38.1

0.0

0.0

0.0

0.0

0.0

0.0

38.1

0.0

0.0

0.0

0.0

0.0

0.0

30.4
Elastic constants [Sn]

1

2

3

4

5

6

157.6

47.3

57.3

0.0

0.0

0.0

47.3

157.6

57.3

0.0

0.0

0.0

57.3

57.3

165.8

0.0

0.0

0.0

0.0

0.0

0.0

2.1

0.0

0.0

0.0

0.0

0.0

0.0

2.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

134.4

74.7

70.1

0.0

0.0

0.0

74.7

134.4

70.1

0.0

0.0

0.0

70.1

70.1

158.7

0.0

0.0

0.0

0.0

0.0

0.0

37.7

0.0

0.0

0.0

0.0

0.0

0.0

37.7

0.0

0.0

0.0

0.0

0.0

0.0

4.5
Elastic constants [Sm]

1

2

3

4

5

6

153.0

61.9

68.6

2.8

0.0

0.0

61.9

153.0

68.6

0.0

0.0

0.0

68.6

68.6

180.7

0.1

0.0

0.0

2.8

0.0

0.1

23.6

0.0

0.0

0.0

0.0

0.0

0.0

23.6

2.8

0.0

0.0

0.0

0.0

2.8

45.3
Elastic constants [La]

1

2

3

4

5

6

148.9

68.6

70.1

0.0

0.0

0.0

68.6

148.9

70.1

0.0

0.0

0.0

70.1

70.1

162.4

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

39.8
Elastic constants [diamond]

1

2

3

4

5

6

0.0

66.6

66.6

0.0

0.0

0.0

66.6

0.0

66.6

0.0

0.0

0.0

66.6

66.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.9

0.0

0.0

0.0

0.0

0.0

0.0

0.9

0.0

0.0

0.0

0.0

0.0

0.0

0.9
Elastic constants [sc]

1

2

3

4

5

6

139.6

43.1

43.1

0.0

0.0

0.0

43.1

139.6

43.1

0.0

0.0

0.0

43.1

43.1

139.6

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

120.8

80.9

80.9

0.0

0.0

0.0

80.9

120.8

80.9

0.0

0.0

0.0

80.9

80.9

120.8

0.0

0.0

0.0

0.0

0.0

0.0

51.9

0.0

0.0

0.0

0.0

0.0

0.0

51.9

0.0

0.0

0.0

0.0

0.0

0.0

51.9
Elastic constants [bcc]

1

2

3

4

5

6

75.1

95.1

95.1

0.0

0.0

0.0

95.1

75.1

95.1

0.0

0.0

0.0

95.1

95.1

75.1

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

34.1
Elastic constants [hcp]

1

2

3

4

5

6

166.4

56.2

73.4

0.0

0.0

0.0

56.2

166.4

73.4

0.0

0.0

0.0

73.4

73.4

174.9

0.0

0.0

0.0

0.0

0.0

0.0

30.3

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

54.9