polymlp-00097 (Hf-2024-06-05)

Energy distribution

../../../../_images/distribution2447.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred272.png

Equation of state

../../../../_images/polymlp_eos272.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep272.png

Phonon density of states

../../../../_images/polymlp_phonon_dos272.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31692-[Pu(mP16)]

-6.48481

-6.48644

icsd-653381-[U]

-6.4848

-6.48639

icsd-652876-[hcp-Mg]

-6.48479

-6.48639

icsd-236858-[O8]

-6.48479

-6.48644

icsd-652633-[Sm]

-6.44985

-6.45421

icsd-56897-[SmNiSb]

-6.44435

-6.44527

icsd-187431-[CaHg2]

-6.44434

-6.44529

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

-6.43999

-6.44168

icsd-31170-[C(P63mc)]

-6.43829

-6.4396

icsd-193439-[Graphite(2H)]

-6.43826

-6.43963

icsd-52916-[La]

-6.43451

-6.43309

icsd-161381-[K(HP)]

-6.4345

-6.43309

icsd-182587-[Nickeline-NiAs]

-6.43443

-6.433

icsd-30606-[Se(beta)]

-6.43113

-6.42373

icsd-52914-[ccp-Cu]

-6.41165

-6.41246

icsd-104296-[Hg(LT)]

-6.41165

-6.41214

icsd-168172-[I(Immm)]

-6.41165

-6.41228

icsd-15535-[O2(hR2)]

-6.41164

-6.41254

icsd-639810-[In]

-6.41164

-6.41228

icsd-248500-[O2(mS4)]

-6.41164

-6.41245

icsd-189786-[Si(oS16)]

-6.41163

-6.41226

icsd-108682-[Pr(hP6)]

-6.41139

-6.4119

icsd-109012-[Li(cI16)]

-6.3891

-6.38531

icsd-157920-[IrV]

-6.38821

-6.38438

icsd-57192-[Cs(tP8)]

-6.38172

-6.38729

icsd-245956-[Ge]

-6.37898

-6.37758

icsd-26482-[N2(cP8)]

-6.34228

-6.34359

icsd-27249-[CO]

-6.34225

-6.3436

icsd-246446-[Bi(III)]

-6.33928

-6.33998

icsd-52412-[Sc]

-6.33928

-6.34031

icsd-648333-[Pa]

-6.33928

-6.33999

icsd-43216-[Sn(tI2)]

-6.33928

-6.33997

icsd-105489-[FeB]

-6.33926

-6.34011

icsd-642937-[Mn(cP20)]

-6.33781

-6.34654

icsd-653797-[Pu(mS34)]

-6.33568

-6.33601

icsd-24892-[N2]

-6.33529

-6.33659

icsd-248474-[Pu(oF8)]

-6.3264

-6.32432

icsd-97742-[Sb2Te3]

-6.30682

-6.30482

icsd-76156-[bcc-W]

-6.30657

-6.30505

icsd-656457-[Po(hR1)]

-6.30657

-6.30483

icsd-31829-[Graphite(3R)]

-6.30656

-6.3048

icsd-644520-[N2(epsilon)]

-6.30654

-6.3048

icsd-194468-[I2]

-6.30645

-6.30482

icsd-76041-[U(beta)]

-6.29848

-6.30989

icsd-43539-[Ga(Cmcm)]

-6.28236

-6.28892

icsd-280872-[Ta(tP30)]

-6.27689

-6.27855

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

-6.27687

-6.27854

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

-6.26101

-6.26471

icsd-52501-[Te(mP4)]

-6.25779

-6.25654

icsd-189436-[B(tP50)]

-6.25245

-6.25914

icsd-108326-[Cr3Si]

-6.24494

-6.24374

icsd-609832-[P(black)]

-6.23333

-6.23271

icsd-173517-[Ge(HP)]

-6.20047

-6.18739

icsd-2091-[Se3S5]

-6.18419

-6.19336

icsd-165725-[Co(tP28)]

-6.16185

-6.16613

icsd-43251-[S8(Fddd)]

-6.14467

-6.14621

icsd-37090-[S6]

-6.08429

-6.08237

icsd-26463-[S12]

-6.07215

-6.08611

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

-6.06094

-6.05935

icsd-42679-[Sb(mP4)]

-6.02022

-6.02717

icsd-162242-[Ca(III)]

-6.0187

-6.01772

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

-6.0187

-6.01797

icsd-189460-[MnP]

-6.01739

-6.01539

icsd-165132-[B28]

-6.01112

-6.02314

icsd-109018-[Cs(HP)]

-6.00623

-6.00794

icsd-162256-[Ga]

-5.89192

-5.89288

icsd-653719-[Bi]

-5.88668

-5.89524

icsd-56503-[GaSb]

-5.83544

-5.83357

icsd-236662-[Sn]

-5.83544

-5.83352

icsd-188336-[(Ca8)xCa2]

-5.76546

-5.76562

icsd-616526-[As]

-5.40624

-5.40617

icsd-109027-[Sr(HP)]

-5.40623

-5.40802

icsd-653045-[Se(gamma)]

-5.40623

-5.4062

icsd-181082-[C(P1)]

-5.40623

-5.40802

icsd-43211-[Po(alpha)]

-5.40623

-5.40802

icsd-182732-[BN(P1)]

-5.40623

-5.40634

icsd-28540-[H2]

-5.40623

-5.40648

icsd-88815-[Graphite(oS16)]

-5.32391

-5.31998

icsd-62747-[B(hR12)]

-4.98965

-4.99031

icsd-245950-[Ge(cF136)]

-4.76866

-4.77571

icsd-88820-[Si(HP)]

-4.68142

-4.67916

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

-3.85135

-3.85415

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

-3.85066

-3.85214

icsd-167204-[Ge(hP8)]

-3.83197

-3.82735

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

-3.79649

-3.79648

icsd-185973-[C3N2]

-3.5588

-3.55576

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.128

3.7304

3.7304

3.1711

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.4948

5.5258

5.5258

2.9965

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.128

3.7304

3.7304

3.1711

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

201.0011

3.189

3.189

22.8221

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.4595

3.1846

3.1846

10.1856

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

269.9276

6.4627

6.4627

6.4627

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.299

2.8964

2.8964

2.8964

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.0824

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

44.0082

3.5306

3.5306

3.5306

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.497

3.1967

3.1967

5.028

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

108.4

132.6

77.8

0.0

0.0

0.0

132.6

108.4

77.8

0.0

0.0

0.0

77.8

77.8

158.8

0.0

0.0

0.0

0.0

0.0

0.0

58.8

0.0

0.0

0.0

0.0

0.0

0.0

58.8

0.0

0.0

0.0

0.0

0.0

0.0

50.4
Elastic constants [Sn]

1

2

3

4

5

6

176.2

85.5

61.4

0.0

0.0

0.0

85.5

176.2

61.4

0.0

0.0

0.0

61.4

61.4

203.8

0.0

0.0

0.0

0.0

0.0

0.0

3.4

0.0

0.0

0.0

0.0

0.0

0.0

3.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

171.2

69.8

77.8

0.0

0.0

0.0

69.8

171.2

77.8

0.0

0.0

0.0

77.8

77.8

158.8

0.0

0.0

0.0

0.0

0.0

0.0

58.8

0.0

0.0

0.0

0.0

0.0

0.0

58.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

187.7

72.0

67.6

4.2

0.0

0.0

72.0

187.7

67.6

0.0

0.0

0.0

67.6

67.6

209.3

0.1

0.0

0.0

4.2

0.0

0.1

47.3

0.0

0.0

0.0

0.0

0.0

0.0

47.3

4.2

0.0

0.0

0.0

0.0

4.2

57.5
Elastic constants [La]

1

2

3

4

5

6

180.9

70.4

68.1

0.0

0.0

0.0

70.4

180.9

68.1

0.0

0.0

0.0

68.1

68.1

196.7

0.0

0.0

0.0

0.0

0.0

0.0

42.3

0.0

0.0

0.0

0.0

0.0

0.0

42.2

0.0

0.0

0.0

0.0

0.0

0.0

55.0
Elastic constants [diamond]

1

2

3

4

5

6

0.0

43.5

43.5

0.0

0.0

0.0

43.5

0.0

43.5

0.0

0.0

0.0

43.5

43.5

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

110.1

46.9

46.9

0.0

0.0

0.0

46.9

110.1

46.9

0.0

0.0

0.0

46.9

46.9

110.1

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

148.5

80.9

80.9

0.0

0.0

0.0

80.9

148.5

80.9

0.0

0.0

0.0

80.9

80.9

148.5

0.0

0.0

0.0

0.0

0.0

0.0

63.5

0.0

0.0

0.0

0.0

0.0

0.0

63.5

0.0

0.0

0.0

0.0

0.0

0.0

63.5
Elastic constants [bcc]

1

2

3

4

5

6

70.0

133.8

133.8

0.0

0.0

0.0

133.8

70.0

133.8

0.0

0.0

0.0

133.8

133.8

70.0

0.0

0.0

0.0

0.0

0.0

0.0

53.3

0.0

0.0

0.0

0.0

0.0

0.0

53.3

0.0

0.0

0.0

0.0

0.0

0.0

53.3
Elastic constants [hcp]

1

2

3

4

5

6

205.0

77.8

67.4

0.0

0.0

0.0

77.8

205.0

67.4

0.0

0.0

0.0

67.4

67.4

238.7

0.0

0.0

0.0

0.0

0.0

0.0

56.8

0.0

0.0

0.0

0.0

0.0

0.0

56.8

0.0

0.0

0.0

0.0

0.0

0.0

63.3