polymlp-00069 (Hf-2024-06-05)

Energy distribution

../../../../_images/distribution2446.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred271.png

Equation of state

../../../../_images/polymlp_eos271.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep271.png

Phonon density of states

../../../../_images/polymlp_phonon_dos271.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31692-[Pu(mP16)]

-6.48463

-6.48644

icsd-653381-[U]

-6.48463

-6.48639

icsd-236858-[O8]

-6.48461

-6.48644

icsd-652876-[hcp-Mg]

-6.48461

-6.48639

icsd-652633-[Sm]

-6.44996

-6.45421

icsd-187431-[CaHg2]

-6.44444

-6.44529

icsd-56897-[SmNiSb]

-6.44444

-6.44527

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

-6.43987

-6.44168

icsd-193439-[Graphite(2H)]

-6.43918

-6.43963

icsd-31170-[C(P63mc)]

-6.43918

-6.4396

icsd-52916-[La]

-6.43453

-6.43309

icsd-161381-[K(HP)]

-6.43452

-6.43309

icsd-182587-[Nickeline-NiAs]

-6.43444

-6.433

icsd-30606-[Se(beta)]

-6.42602

-6.42373

icsd-52914-[ccp-Cu]

-6.41225

-6.41246

icsd-104296-[Hg(LT)]

-6.41225

-6.41214

icsd-168172-[I(Immm)]

-6.41224

-6.41228

icsd-15535-[O2(hR2)]

-6.41224

-6.41254

icsd-639810-[In]

-6.41224

-6.41228

icsd-248500-[O2(mS4)]

-6.41224

-6.41245

icsd-189786-[Si(oS16)]

-6.41223

-6.41226

icsd-108682-[Pr(hP6)]

-6.41198

-6.4119

icsd-157920-[IrV]

-6.38745

-6.38438

icsd-109012-[Li(cI16)]

-6.38436

-6.38531

icsd-57192-[Cs(tP8)]

-6.3819

-6.38729

icsd-245956-[Ge]

-6.37928

-6.37758

icsd-26482-[N2(cP8)]

-6.34237

-6.34359

icsd-27249-[CO]

-6.34234

-6.3436

icsd-52412-[Sc]

-6.33955

-6.34031

icsd-246446-[Bi(III)]

-6.33954

-6.33998

icsd-43216-[Sn(tI2)]

-6.33954

-6.33997

icsd-648333-[Pa]

-6.33953

-6.33999

icsd-105489-[FeB]

-6.33952

-6.34011

icsd-642937-[Mn(cP20)]

-6.33946

-6.34654

icsd-24892-[N2]

-6.33501

-6.33659

icsd-653797-[Pu(mS34)]

-6.33039

-6.33601

icsd-248474-[Pu(oF8)]

-6.32725

-6.32432

icsd-97742-[Sb2Te3]

-6.30673

-6.30482

icsd-76156-[bcc-W]

-6.30654

-6.30505

icsd-656457-[Po(hR1)]

-6.30653

-6.30483

icsd-31829-[Graphite(3R)]

-6.30653

-6.3048

icsd-644520-[N2(epsilon)]

-6.30651

-6.3048

icsd-194468-[I2]

-6.30642

-6.30482

icsd-76041-[U(beta)]

-6.29766

-6.30989

icsd-43539-[Ga(Cmcm)]

-6.28357

-6.28892

icsd-280872-[Ta(tP30)]

-6.27774

-6.27855

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

-6.2777

-6.27854

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

-6.26311

-6.26471

icsd-52501-[Te(mP4)]

-6.25497

-6.25654

icsd-108326-[Cr3Si]

-6.24454

-6.24374

icsd-189436-[B(tP50)]

-6.23588

-6.25914

icsd-609832-[P(black)]

-6.23422

-6.23271

icsd-173517-[Ge(HP)]

-6.21538

-6.18739

icsd-2091-[Se3S5]

-6.18133

-6.19336

icsd-165725-[Co(tP28)]

-6.15567

-6.16613

icsd-43251-[S8(Fddd)]

-6.14422

-6.14621

icsd-37090-[S6]

-6.08996

-6.08237

icsd-26463-[S12]

-6.07388

-6.08611

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

-6.06243

-6.05935

icsd-42679-[Sb(mP4)]

-6.02005

-6.02717

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

-6.01831

-6.01797

icsd-162242-[Ca(III)]

-6.0183

-6.01772

icsd-189460-[MnP]

-6.01737

-6.01539

icsd-165132-[B28]

-6.00873

-6.02314

icsd-109018-[Cs(HP)]

-6.00682

-6.00794

icsd-162256-[Ga]

-5.89176

-5.89288

icsd-653719-[Bi]

-5.8852

-5.89524

icsd-56503-[GaSb]

-5.83525

-5.83357

icsd-236662-[Sn]

-5.83525

-5.83352

icsd-188336-[(Ca8)xCa2]

-5.76475

-5.76562

icsd-616526-[As]

-5.40623

-5.40617

icsd-109027-[Sr(HP)]

-5.40623

-5.40802

icsd-181082-[C(P1)]

-5.40623

-5.40802

icsd-43211-[Po(alpha)]

-5.40623

-5.40802

icsd-653045-[Se(gamma)]

-5.40623

-5.4062

icsd-182732-[BN(P1)]

-5.40623

-5.40634

icsd-28540-[H2]

-5.40622

-5.40648

icsd-88815-[Graphite(oS16)]

-5.32428

-5.31998

icsd-62747-[B(hR12)]

-4.98963

-4.99031

icsd-245950-[Ge(cF136)]

-4.77019

-4.77571

icsd-88820-[Si(HP)]

-4.68192

-4.67916

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

-3.85121

-3.85214

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

-3.85099

-3.85415

icsd-167204-[Ge(hP8)]

-3.82336

-3.82735

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

-3.79641

-3.79648

icsd-185973-[C3N2]

-3.55768

-3.55576

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.1216

3.7288

3.7288

3.1733

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.4781

5.5243

5.5243

2.9975

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.1215

3.7288

3.7288

3.1733

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

201.0801

3.1896

3.1896

22.8229

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.4356

3.1845

3.1845

10.1834

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

268.8841

6.4544

6.4544

6.4544

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.296

2.8963

2.8963

2.8963

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.0814

4.4661

4.4661

4.4661

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.0146

3.5307

3.5307

3.5307

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.4952

3.1977

3.1977

5.0246

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

108.3

131.1

78.2

0.0

0.0

0.0

131.1

108.3

78.2

0.0

0.0

0.0

78.2

78.2

154.3

0.0

0.0

0.0

0.0

0.0

0.0

57.9

0.0

0.0

0.0

0.0

0.0

0.0

57.9

0.0

0.0

0.0

0.0

0.0

0.0

59.4
Elastic constants [Sn]

1

2

3

4

5

6

172.3

62.7

49.3

0.0

0.0

0.0

62.7

172.3

49.3

0.0

0.0

0.0

49.3

49.3

193.4

0.0

0.0

0.0

0.0

0.0

0.0

2.0

0.0

0.0

0.0

0.0

0.0

0.0

2.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

179.9

59.5

78.2

0.0

0.0

0.0

59.5

179.9

78.2

0.0

0.0

0.0

78.2

78.2

154.3

0.0

0.0

0.0

0.0

0.0

0.0

57.5

0.0

0.0

0.0

0.0

0.0

0.0

57.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

193.7

71.9

66.6

6.6

0.0

0.0

71.9

193.6

66.6

0.0

0.0

0.0

66.6

66.6

212.2

0.0

0.0

0.0

6.6

0.0

0.0

43.7

0.0

0.0

0.0

0.0

0.0

0.0

43.7

6.6

0.0

0.0

0.0

0.0

6.6

60.6
Elastic constants [La]

1

2

3

4

5

6

191.6

73.7

68.9

0.0

0.0

0.0

73.7

191.6

68.9

0.0

0.0

0.0

68.9

68.9

201.9

0.0

0.0

0.0

0.0

0.0

0.0

41.6

0.0

0.0

0.0

0.0

0.0

0.0

41.7

0.0

0.0

0.0

0.0

0.0

0.0

58.6
Elastic constants [diamond]

1

2

3

4

5

6

0.0

50.4

50.4

0.0

0.0

0.0

50.4

0.0

50.4

0.0

0.0

0.0

50.4

50.4

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

102.6

49.4

49.4

0.0

0.0

0.0

49.4

102.6

49.4

0.0

0.0

0.0

49.4

49.4

102.6

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

151.9

93.7

93.7

0.0

0.0

0.0

93.7

151.9

93.7

0.0

0.0

0.0

93.7

93.7

151.9

0.0

0.0

0.0

0.0

0.0

0.0

69.1

0.0

0.0

0.0

0.0

0.0

0.0

69.1

0.0

0.0

0.0

0.0

0.0

0.0

69.1
Elastic constants [bcc]

1

2

3

4

5

6

73.9

140.4

140.4

0.0

0.0

0.0

140.4

73.9

140.4

0.0

0.0

0.0

140.4

140.4

73.9

0.0

0.0

0.0

0.0

0.0

0.0

48.7

0.0

0.0

0.0

0.0

0.0

0.0

48.7

0.0

0.0

0.0

0.0

0.0

0.0

48.7
Elastic constants [hcp]

1

2

3

4

5

6

201.2

70.0

64.2

0.0

0.0

0.0

70.0

201.2

64.2

0.0

0.0

0.0

64.2

64.2

229.8

0.0

0.0

0.0

0.0

0.0

0.0

47.0

0.0

0.0

0.0

0.0

0.0

0.0

47.0

0.0

0.0

0.0

0.0

0.0

0.0

65.4