polymlp-00192 (Hf-2024-06-05)

Energy distribution

../../../../_images/distribution2449.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred274.png

Equation of state

../../../../_images/polymlp_eos274.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep274.png

Phonon density of states

../../../../_images/polymlp_phonon_dos274.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-6.48536

-6.48639

icsd-31692-[Pu(mP16)]

-6.48535

-6.48644

icsd-236858-[O8]

-6.48534

-6.48644

icsd-653381-[U]

-6.48534

-6.48639

icsd-652633-[Sm]

-6.45302

-6.45421

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

-6.4473

-6.44168

icsd-56897-[SmNiSb]

-6.44493

-6.44527

icsd-187431-[CaHg2]

-6.44492

-6.44529

icsd-31170-[C(P63mc)]

-6.43965

-6.4396

icsd-193439-[Graphite(2H)]

-6.43963

-6.43963

icsd-52916-[La]

-6.43284

-6.43309

icsd-161381-[K(HP)]

-6.43284

-6.43309

icsd-182587-[Nickeline-NiAs]

-6.43275

-6.433

icsd-30606-[Se(beta)]

-6.42471

-6.42373

icsd-52914-[ccp-Cu]

-6.41258

-6.41246

icsd-104296-[Hg(LT)]

-6.41257

-6.41214

icsd-168172-[I(Immm)]

-6.41257

-6.41228

icsd-15535-[O2(hR2)]

-6.41256

-6.41254

icsd-639810-[In]

-6.41256

-6.41228

icsd-248500-[O2(mS4)]

-6.41256

-6.41245

icsd-189786-[Si(oS16)]

-6.41256

-6.41226

icsd-108682-[Pr(hP6)]

-6.41233

-6.4119

icsd-57192-[Cs(tP8)]

-6.38561

-6.38729

icsd-157920-[IrV]

-6.38559

-6.38438

icsd-109012-[Li(cI16)]

-6.38507

-6.38531

icsd-245956-[Ge]

-6.37728

-6.37758

icsd-26482-[N2(cP8)]

-6.34262

-6.34359

icsd-27249-[CO]

-6.34261

-6.3436

icsd-642937-[Mn(cP20)]

-6.34205

-6.34654

icsd-246446-[Bi(III)]

-6.34011

-6.33998

icsd-52412-[Sc]

-6.34011

-6.34031

icsd-43216-[Sn(tI2)]

-6.34011

-6.33997

icsd-648333-[Pa]

-6.34011

-6.33999

icsd-105489-[FeB]

-6.34009

-6.34011

icsd-24892-[N2]

-6.33613

-6.33659

icsd-653797-[Pu(mS34)]

-6.33328

-6.33601

icsd-248474-[Pu(oF8)]

-6.32502

-6.32432

icsd-76041-[U(beta)]

-6.3066

-6.30989

icsd-97742-[Sb2Te3]

-6.30519

-6.30482

icsd-76156-[bcc-W]

-6.30511

-6.30505

icsd-656457-[Po(hR1)]

-6.3051

-6.30483

icsd-31829-[Graphite(3R)]

-6.3051

-6.3048

icsd-644520-[N2(epsilon)]

-6.30507

-6.3048

icsd-194468-[I2]

-6.305

-6.30482

icsd-43539-[Ga(Cmcm)]

-6.28678

-6.28892

icsd-280872-[Ta(tP30)]

-6.27922

-6.27855

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

-6.27894

-6.27854

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

-6.26483

-6.26471

icsd-52501-[Te(mP4)]

-6.25573

-6.25654

icsd-189436-[B(tP50)]

-6.24962

-6.25914

icsd-108326-[Cr3Si]

-6.245

-6.24374

icsd-609832-[P(black)]

-6.23361

-6.23271

icsd-173517-[Ge(HP)]

-6.20878

-6.18739

icsd-2091-[Se3S5]

-6.18761

-6.19336

icsd-165725-[Co(tP28)]

-6.16057

-6.16613

icsd-43251-[S8(Fddd)]

-6.14575

-6.14621

icsd-37090-[S6]

-6.08332

-6.08237

icsd-26463-[S12]

-6.08215

-6.08611

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

-6.06019

-6.05935

icsd-42679-[Sb(mP4)]

-6.0254

-6.02717

icsd-165132-[B28]

-6.01983

-6.02314

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

-6.01789

-6.01797

icsd-162242-[Ca(III)]

-6.01789

-6.01772

icsd-189460-[MnP]

-6.01586

-6.01539

icsd-109018-[Cs(HP)]

-6.00723

-6.00794

icsd-653719-[Bi]

-5.89324

-5.89524

icsd-162256-[Ga]

-5.89219

-5.89288

icsd-56503-[GaSb]

-5.83344

-5.83357

icsd-236662-[Sn]

-5.83343

-5.83352

icsd-188336-[(Ca8)xCa2]

-5.76537

-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-182732-[BN(P1)]

-5.4064

-5.40634

icsd-28540-[H2]

-5.4064

-5.40648

icsd-653045-[Se(gamma)]

-5.4064

-5.4062

icsd-88815-[Graphite(oS16)]

-5.31888

-5.31998

icsd-62747-[B(hR12)]

-4.99118

-4.99031

icsd-245950-[Ge(cF136)]

-4.77776

-4.77571

icsd-88820-[Si(HP)]

-4.68211

-4.67916

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

-3.85285

-3.85415

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

-3.85161

-3.85214

icsd-167204-[Ge(hP8)]

-3.82386

-3.82735

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

-3.79638

-3.79648

icsd-185973-[C3N2]

-3.55742

-3.55576

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.1306

3.7302

3.7302

3.1715

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.5011

5.5223

5.5223

3.0004

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.9788

2.9757

2.9757

2.9965

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

200.8977

3.1856

3.1856

22.8587

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.5334

3.1897

3.1897

10.1613

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

269.4806

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

24.2939

2.8962

2.8962

2.8962

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.0812

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

44.0244

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

44.5038

3.1937

3.1937

5.0382

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

125.5

135.4

76.8

0.0

0.0

0.0

135.4

125.5

76.8

0.0

0.0

0.0

76.8

76.8

174.3

0.0

0.0

0.0

0.0

0.0

0.0

60.1

0.0

0.0

0.0

0.0

0.0

0.0

60.1

0.0

0.0

0.0

0.0

0.0

0.0

58.3
Elastic constants [Sn]

1

2

3

4

5

6

159.4

53.6

58.4

0.0

0.0

0.0

53.6

159.4

58.4

0.0

0.0

0.0

58.4

58.4

218.4

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
Elastic constants [Bi]

1

2

3

4

5

6

266.7

7.1

64.4

0.0

0.0

0.0

7.1

186.2

7.1

0.0

0.0

0.0

64.4

7.1

266.7

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

100.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

204.0

73.9

63.5

5.4

0.0

0.0

73.9

204.0

63.5

0.0

0.0

0.0

63.5

63.5

215.6

0.0

0.0

0.0

5.4

0.0

0.0

50.0

0.0

0.0

0.0

0.0

0.0

0.0

50.0

5.5

0.0

0.0

0.0

0.0

5.5

64.9
Elastic constants [La]

1

2

3

4

5

6

192.4

72.9

61.4

0.0

0.0

0.0

72.9

192.4

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

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

59.5
Elastic constants [diamond]

1

2

3

4

5

6

0.0

57.8

57.8

0.0

0.0

0.0

57.8

0.0

57.8

0.0

0.0

0.0

57.8

57.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

5.1

0.0

0.0

0.0

0.0

0.0

0.0

5.1

0.0

0.0

0.0

0.0

0.0

0.0

5.1
Elastic constants [sc]

1

2

3

4

5

6

131.4

52.4

52.4

0.0

0.0

0.0

52.4

131.4

52.4

0.0

0.0

0.0

52.4

52.4

131.4

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
Elastic constants [fcc]

1

2

3

4

5

6

144.2

85.1

85.1

0.0

0.0

0.0

85.1

144.2

85.1

0.0

0.0

0.0

85.1

85.1

144.2

0.0

0.0

0.0

0.0

0.0

0.0

72.7

0.0

0.0

0.0

0.0

0.0

0.0

72.7

0.0

0.0

0.0

0.0

0.0

0.0

72.7
Elastic constants [bcc]

1

2

3

4

5

6

62.1

121.0

121.0

0.0

0.0

0.0

121.0

62.1

121.0

0.0

0.0

0.0

121.0

121.0

62.1

0.0

0.0

0.0

0.0

0.0

0.0

49.5

0.0

0.0

0.0

0.0

0.0

0.0

49.5

0.0

0.0

0.0

0.0

0.0

0.0

49.5
Elastic constants [hcp]

1

2

3

4

5

6

209.3

68.4

75.8

0.0

0.0

0.0

68.4

209.3

75.8

0.0

0.0

0.0

75.8

75.8

206.4

0.0

0.0

0.0

0.0

0.0

0.0

57.3

0.0

0.0

0.0

0.0

0.0

0.0

57.3

0.0

0.0

0.0

0.0

0.0

0.0

70.4