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

Energy distribution

../../../../_images/distribution2653.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred478.png

Equation of state

../../../../_images/polymlp_eos478.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep478.png

Phonon density of states

../../../../_images/polymlp_phonon_dos478.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-639810-[In]

-3.7478

-3.74864

icsd-168172-[I(Immm)]

-3.7478

-3.74864

icsd-31829-[Graphite(3R)]

-3.7478

-3.74858

icsd-52914-[ccp-Cu]

-3.7478

-3.74802

icsd-57192-[Cs(tP8)]

-3.74779

-3.74865

icsd-236858-[O8]

-3.74779

-3.74829

icsd-248500-[O2(mS4)]

-3.74779

-3.74773

icsd-157920-[IrV]

-3.74779

-3.74854

icsd-97742-[Sb2Te3]

-3.74779

-3.74732

icsd-189786-[Si(oS16)]

-3.74778

-3.74857

icsd-104296-[Hg(LT)]

-3.74775

-3.74242

icsd-108682-[Pr(hP6)]

-3.74756

-3.74225

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

-3.73365

-3.73342

icsd-52916-[La]

-3.73333

-3.73359

icsd-161381-[K(HP)]

-3.73333

-3.73359

icsd-31170-[C(P63mc)]

-3.73328

-3.73353

icsd-652633-[Sm]

-3.72819

-3.72858

icsd-652876-[hcp-Mg]

-3.71561

-3.71583

icsd-31692-[Pu(mP16)]

-3.7156

-3.71612

icsd-653381-[U]

-3.71559

-3.71581

icsd-189460-[MnP]

-3.71554

-3.7158

icsd-246446-[Bi(III)]

-3.70735

-3.70728

icsd-52412-[Sc]

-3.70735

-3.70747

icsd-43216-[Sn(tI2)]

-3.70735

-3.70714

icsd-105489-[FeB]

-3.70734

-3.70144

icsd-648333-[Pa]

-3.70729

-3.70705

icsd-653719-[Bi]

-3.70724

-3.70734

icsd-76156-[bcc-W]

-3.70412

-3.70482

icsd-656457-[Po(hR1)]

-3.70412

-3.70503

icsd-644520-[N2(epsilon)]

-3.70412

-3.70419

icsd-15535-[O2(hR2)]

-3.70412

-3.70499

icsd-194468-[I2]

-3.70412

-3.70445

icsd-109012-[Li(cI16)]

-3.70408

-3.69801

icsd-248474-[Pu(oF8)]

-3.6791

-3.67926

icsd-30606-[Se(beta)]

-3.67696

-3.67665

icsd-76041-[U(beta)]

-3.65309

-3.65314

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

-3.65271

-3.65251

icsd-280872-[Ta(tP30)]

-3.65263

-3.6524

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

-3.65202

-3.6521

icsd-642937-[Mn(cP20)]

-3.64945

-3.64857

icsd-52501-[Te(mP4)]

-3.64816

-3.64798

icsd-56897-[SmNiSb]

-3.64276

-3.64243

icsd-187431-[CaHg2]

-3.64274

-3.64237

icsd-108326-[Cr3Si]

-3.62692

-3.62642

icsd-653797-[Pu(mS34)]

-3.61982

-3.61943

icsd-26482-[N2(cP8)]

-3.60165

-3.60143

icsd-27249-[CO]

-3.60163

-3.60143

icsd-165725-[Co(tP28)]

-3.59859

-3.59819

icsd-2091-[Se3S5]

-3.57871

-3.57849

icsd-26463-[S12]

-3.55543

-3.55621

icsd-37090-[S6]

-3.55464

-3.55494

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

-3.53103

-3.53079

icsd-43539-[Ga(Cmcm)]

-3.49824

-3.49754

icsd-162242-[Ca(III)]

-3.49677

-3.49574

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

-3.49677

-3.4963

icsd-56503-[GaSb]

-3.49676

-3.49736

icsd-609832-[P(black)]

-3.49335

-3.49312

icsd-28540-[H2]

-3.49313

-3.4929

icsd-193439-[Graphite(2H)]

-3.49313

-3.49275

icsd-42679-[Sb(mP4)]

-3.47772

-3.47704

icsd-109018-[Cs(HP)]

-3.47235

-3.46652

icsd-189436-[B(tP50)]

-3.45054

-3.45023

icsd-162256-[Ga]

-3.42911

-3.42916

icsd-165132-[B28]

-3.42452

-3.42388

icsd-236662-[Sn]

-3.40652

-3.4063

icsd-43251-[S8(Fddd)]

-3.38785

-3.38794

icsd-188336-[(Ca8)xCa2]

-3.37722

-3.37715

icsd-182732-[BN(P1)]

-3.37721

-3.37715

icsd-24892-[N2]

-3.37721

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30684

-3.30709

icsd-653045-[Se(gamma)]

-3.2433

-3.24303

icsd-616526-[As]

-3.2433

-3.24303

icsd-43211-[Po(alpha)]

-3.2433

-3.24184

icsd-109027-[Sr(HP)]

-3.2433

-3.24184

icsd-181082-[C(P1)]

-3.2433

-3.24184

icsd-62747-[B(hR12)]

-3.21329

-3.21336

icsd-88815-[Graphite(oS16)]

-3.1355

-3.13592

icsd-173517-[Ge(HP)]

-3.11814

-3.11718

icsd-185973-[C3N2]

-2.99683

-2.99718

icsd-245956-[Ge]

-2.87551

-2.87558

icsd-88820-[Si(HP)]

-2.8755

-2.87551

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

-2.64108

-2.64158

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

-2.63928

-2.63949

icsd-167204-[Ge(hP8)]

-2.62646

-2.62831

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

-2.61391

-2.61385

icsd-245950-[Ge(cF136)]

-2.56603

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8248

3.2768

3.2768

2.8707

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

67.254

5.0019

5.0019

2.6881

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8248

3.2768

3.2768

2.8707

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.1709

2.7744

2.7744

20.7283

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3794

2.7817

2.7817

9.1592

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

194.834

5.7972

5.7972

5.7972

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.772

2.6096

2.6096

2.6096

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.2013

3.9408

3.9408

3.9408

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7879

3.1342

3.1342

3.1342

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7548

2.7672

2.7672

4.6378

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

147.1

181.6

161.1

0.0

0.0

0.0

181.6

147.1

161.1

0.0

0.0

0.0

161.1

161.1

197.3

0.0

0.0

0.0

0.0

0.0

0.0

70.3

0.0

0.0

0.0

0.0

0.0

0.0

70.3

0.0

0.0

0.0

0.0

0.0

0.0

105.2
Elastic constants [Sn]

1

2

3

4

5

6

307.7

46.2

70.4

0.0

0.0

0.0

46.2

307.7

70.4

0.0

0.0

0.0

70.4

70.4

281.7

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

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

268.7

60.1

161.1

0.0

0.0

0.0

60.1

268.7

161.1

0.0

0.0

0.0

161.1

161.1

197.3

0.0

0.0

0.0

0.0

0.0

0.0

70.7

0.0

0.0

0.0

0.0

0.0

0.0

70.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

237.5

131.3

117.5

6.8

0.0

0.0

131.3

237.5

117.5

0.0

0.0

0.0

117.5

117.5

241.8

0.0

0.0

0.0

6.8

0.0

0.0

30.0

0.0

0.0

0.0

0.0

0.0

0.0

30.0

6.9

0.0

0.0

0.0

0.0

6.9

52.9
Elastic constants [La]

1

2

3

4

5

6

233.5

130.2

120.6

0.0

0.0

0.0

130.2

233.5

120.6

0.0

0.0

0.0

120.6

120.6

242.7

0.0

0.0

0.0

0.0

0.0

0.0

31.6

0.0

0.0

0.0

0.0

0.0

0.0

31.6

0.0

0.0

0.0

0.0

0.0

0.0

51.4
Elastic constants [diamond]

1

2

3

4

5

6

49.9

82.5

82.5

0.0

0.0

0.0

82.5

49.9

82.5

0.0

0.0

0.0

82.5

82.5

49.9

0.0

0.0

0.0

0.0

0.0

0.0

43.0

0.0

0.0

0.0

0.0

0.0

0.0

43.0

0.0

0.0

0.0

0.0

0.0

0.0

43.0
Elastic constants [sc]

1

2

3

4

5

6

310.6

32.6

32.6

0.0

0.0

0.0

32.6

310.6

32.6

0.0

0.0

0.0

32.6

32.6

310.6

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

190.1

152.6

152.6

0.0

0.0

0.0

152.6

190.1

152.6

0.0

0.0

0.0

152.6

152.6

190.1

0.0

0.0

0.0

0.0

0.0

0.0

63.2

0.0

0.0

0.0

0.0

0.0

0.0

63.2

0.0

0.0

0.0

0.0

0.0

0.0

63.2
Elastic constants [bcc]

1

2

3

4

5

6

156.3

174.3

174.3

0.0

0.0

0.0

174.3

156.3

174.3

0.0

0.0

0.0

174.3

174.3

156.3

0.0

0.0

0.0

0.0

0.0

0.0

96.8

0.0

0.0

0.0

0.0

0.0

0.0

96.8

0.0

0.0

0.0

0.0

0.0

0.0

96.8
Elastic constants [hcp]

1

2

3

4

5

6

241.4

133.2

114.2

0.0

0.0

0.0

133.2

241.4

114.2

0.0

0.0

0.0

114.2

114.2

248.9

0.0

0.0

0.0

0.0

0.0

0.0

27.0

0.0

0.0

0.0

0.0

0.0

0.0

27.0

0.0

0.0

0.0

0.0

0.0

0.0

53.6