polymlp-00284 (Hf-2024-06-05)

Energy distribution

../../../../_images/distribution2451.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred276.png

Equation of state

../../../../_images/polymlp_eos276.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep276.png

Phonon density of states

../../../../_images/polymlp_phonon_dos276.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-6.48544

-6.48639

icsd-31692-[Pu(mP16)]

-6.48544

-6.48644

icsd-236858-[O8]

-6.48543

-6.48644

icsd-653381-[U]

-6.48543

-6.48639

icsd-652633-[Sm]

-6.45317

-6.45421

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

-6.44628

-6.44168

icsd-56897-[SmNiSb]

-6.44484

-6.44527

icsd-187431-[CaHg2]

-6.44484

-6.44529

icsd-31170-[C(P63mc)]

-6.43988

-6.4396

icsd-193439-[Graphite(2H)]

-6.43987

-6.43963

icsd-52916-[La]

-6.43276

-6.43309

icsd-161381-[K(HP)]

-6.43275

-6.43309

icsd-182587-[Nickeline-NiAs]

-6.43267

-6.433

icsd-30606-[Se(beta)]

-6.42381

-6.42373

icsd-52914-[ccp-Cu]

-6.41249

-6.41246

icsd-104296-[Hg(LT)]

-6.41248

-6.41214

icsd-168172-[I(Immm)]

-6.41248

-6.41228

icsd-15535-[O2(hR2)]

-6.41248

-6.41254

icsd-639810-[In]

-6.41248

-6.41228

icsd-248500-[O2(mS4)]

-6.41247

-6.41245

icsd-189786-[Si(oS16)]

-6.41247

-6.41226

icsd-108682-[Pr(hP6)]

-6.41221

-6.4119

icsd-57192-[Cs(tP8)]

-6.38637

-6.38729

icsd-109012-[Li(cI16)]

-6.38633

-6.38531

icsd-157920-[IrV]

-6.38482

-6.38438

icsd-245956-[Ge]

-6.37755

-6.37758

icsd-642937-[Mn(cP20)]

-6.34387

-6.34654

icsd-26482-[N2(cP8)]

-6.34284

-6.34359

icsd-27249-[CO]

-6.34284

-6.3436

icsd-246446-[Bi(III)]

-6.34019

-6.33998

icsd-52412-[Sc]

-6.34018

-6.34031

icsd-43216-[Sn(tI2)]

-6.34018

-6.33997

icsd-648333-[Pa]

-6.34018

-6.33999

icsd-105489-[FeB]

-6.34016

-6.34011

icsd-24892-[N2]

-6.33621

-6.33659

icsd-653797-[Pu(mS34)]

-6.33474

-6.33601

icsd-248474-[Pu(oF8)]

-6.32476

-6.32432

icsd-76041-[U(beta)]

-6.30806

-6.30989

icsd-97742-[Sb2Te3]

-6.30485

-6.30482

icsd-76156-[bcc-W]

-6.30483

-6.30505

icsd-656457-[Po(hR1)]

-6.30482

-6.30483

icsd-31829-[Graphite(3R)]

-6.30482

-6.3048

icsd-644520-[N2(epsilon)]

-6.30479

-6.3048

icsd-194468-[I2]

-6.30473

-6.30482

icsd-43539-[Ga(Cmcm)]

-6.28813

-6.28892

icsd-280872-[Ta(tP30)]

-6.2787

-6.27855

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

-6.2785

-6.27854

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

-6.26487

-6.26471

icsd-52501-[Te(mP4)]

-6.25658

-6.25654

icsd-189436-[B(tP50)]

-6.25335

-6.25914

icsd-108326-[Cr3Si]

-6.24462

-6.24374

icsd-609832-[P(black)]

-6.23323

-6.23271

icsd-173517-[Ge(HP)]

-6.19988

-6.18739

icsd-2091-[Se3S5]

-6.191

-6.19336

icsd-165725-[Co(tP28)]

-6.16314

-6.16613

icsd-43251-[S8(Fddd)]

-6.14628

-6.14621

icsd-37090-[S6]

-6.08537

-6.08237

icsd-26463-[S12]

-6.0842

-6.08611

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

-6.05988

-6.05935

icsd-42679-[Sb(mP4)]

-6.02656

-6.02717

icsd-165132-[B28]

-6.02114

-6.02314

icsd-162242-[Ca(III)]

-6.01791

-6.01772

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

-6.0179

-6.01797

icsd-189460-[MnP]

-6.01547

-6.01539

icsd-109018-[Cs(HP)]

-6.00731

-6.00794

icsd-653719-[Bi]

-5.89423

-5.89524

icsd-162256-[Ga]

-5.89221

-5.89288

icsd-56503-[GaSb]

-5.83319

-5.83357

icsd-236662-[Sn]

-5.83317

-5.83352

icsd-188336-[(Ca8)xCa2]

-5.76579

-5.76562

icsd-616526-[As]

-5.40641

-5.40617

icsd-109027-[Sr(HP)]

-5.4064

-5.40802

icsd-181082-[C(P1)]

-5.4064

-5.40802

icsd-43211-[Po(alpha)]

-5.4064

-5.40802

icsd-28540-[H2]

-5.4064

-5.40648

icsd-182732-[BN(P1)]

-5.4064

-5.40634

icsd-653045-[Se(gamma)]

-5.4064

-5.4062

icsd-88815-[Graphite(oS16)]

-5.3185

-5.31998

icsd-62747-[B(hR12)]

-4.99088

-4.99031

icsd-245950-[Ge(cF136)]

-4.77746

-4.77571

icsd-88820-[Si(HP)]

-4.68004

-4.67916

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

-3.85319

-3.85415

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

-3.85162

-3.85214

icsd-167204-[Ge(hP8)]

-3.82329

-3.82735

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

-3.79645

-3.79648

icsd-185973-[C3N2]

-3.55878

-3.55576

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.1363

3.7301

3.7301

3.1722

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.5077

5.5224

5.5224

3.0005

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.9832

2.9759

2.9759

2.9967

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

200.9103

3.1859

3.1859

22.8567

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.5544

3.19

3.19

10.1619

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

269.4904

6.4592

6.4592

6.4592

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.2907

2.8961

2.8961

2.8961

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.0724

4.466

4.466

4.466

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.0239

3.531

3.531

3.531

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.5048

3.1932

3.1932

5.0401

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

116.7

125.6

78.4

0.0

0.0

0.0

125.6

116.7

78.4

0.0

0.0

0.0

78.4

78.4

173.3

0.0

0.0

0.0

0.0

0.0

0.0

58.7

0.0

0.0

0.0

0.0

0.0

0.0

58.7

0.0

0.0

0.0

0.0

0.0

0.0

45.6
Elastic constants [Sn]

1

2

3

4

5

6

156.2

47.4

51.8

0.0

0.0

0.0

47.4

156.2

51.8

0.0

0.0

0.0

51.8

51.8

193.0

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 [Bi]

1

2

3

4

5

6

251.4

7.3

60.6

0.0

0.0

0.0

7.3

237.5

7.3

0.0

0.0

0.0

60.6

7.3

251.4

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

95.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

212.2

73.6

69.5

3.9

0.0

0.0

73.6

212.2

69.5

0.0

0.0

0.0

69.5

69.5

207.0

0.0

0.0

0.0

3.9

0.0

0.0

45.7

0.0

0.0

0.0

0.0

0.0

0.0

45.7

4.0

0.0

0.0

0.0

0.0

4.0

68.6
Elastic constants [La]

1

2

3

4

5

6

201.0

75.7

70.7

0.0

0.0

0.0

75.7

201.0

70.7

0.0

0.0

0.0

70.7

70.7

193.0

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

61.9
Elastic constants [diamond]

1

2

3

4

5

6

0.0

56.4

56.4

0.0

0.0

0.0

56.4

0.0

56.4

0.0

0.0

0.0

56.4

56.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7
Elastic constants [sc]

1

2

3

4

5

6

126.2

49.1

49.1

0.0

0.0

0.0

49.1

126.2

49.1

0.0

0.0

0.0

49.1

49.1

126.2

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

142.2

87.9

87.9

0.0

0.0

0.0

87.9

142.2

87.9

0.0

0.0

0.0

87.9

87.9

142.2

0.0

0.0

0.0

0.0

0.0

0.0

67.6

0.0

0.0

0.0

0.0

0.0

0.0

67.6

0.0

0.0

0.0

0.0

0.0

0.0

67.6
Elastic constants [bcc]

1

2

3

4

5

6

63.6

120.9

120.9

0.0

0.0

0.0

120.9

63.6

120.9

0.0

0.0

0.0

120.9

120.9

63.6

0.0

0.0

0.0

0.0

0.0

0.0

51.6

0.0

0.0

0.0

0.0

0.0

0.0

51.6

0.0

0.0

0.0

0.0

0.0

0.0

51.6
Elastic constants [hcp]

1

2

3

4

5

6

214.0

64.2

73.8

0.0

0.0

0.0

64.2

214.0

73.8

0.0

0.0

0.0

73.8

73.8

205.0

0.0

0.0

0.0

0.0

0.0

0.0

52.0

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

74.3