polymlp-00098 (V-2024-07-19)

Energy distribution

../../../../_images/distribution2805.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred630.png

Equation of state

../../../../_images/polymlp_eos630.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep630.png

Phonon density of states

../../../../_images/polymlp_phonon_dos630.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-2091-[Se3S5]

-6.46293

-6.46227

icsd-653719-[Bi]

-6.46289

-6.46248

icsd-105489-[FeB]

-6.45871

-6.45738

icsd-97742-[Sb2Te3]

-6.45865

-6.45811

icsd-656457-[Po(hR1)]

-6.45863

-6.45828

icsd-31829-[Graphite(3R)]

-6.45858

-6.45838

icsd-76156-[bcc-W]

-6.45857

-6.45811

icsd-43216-[Sn(tI2)]

-6.45857

-6.45811

icsd-52412-[Sc]

-6.45857

-6.45811

icsd-246446-[Bi(III)]

-6.45857

-6.45811

icsd-648333-[Pa]

-6.45857

-6.4581

icsd-157920-[IrV]

-6.45857

-6.4581

icsd-42679-[Sb(mP4)]

-6.45856

-6.4581

icsd-109012-[Li(cI16)]

-6.45855

-6.45755

icsd-30606-[Se(beta)]

-6.45855

-6.45808

icsd-194468-[I2]

-6.45853

-6.45805

icsd-108326-[Cr3Si]

-6.40818

-6.4071

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

-6.40795

-6.41524

icsd-76041-[U(beta)]

-6.40795

-6.41525

icsd-280872-[Ta(tP30)]

-6.40757

-6.4153

icsd-57192-[Cs(tP8)]

-6.38189

-6.38449

icsd-52501-[Te(mP4)]

-6.377

-6.38617

icsd-639810-[In]

-6.37532

-6.37726

icsd-168172-[I(Immm)]

-6.37527

-6.37719

icsd-248474-[Pu(oF8)]

-6.36087

-6.3613

icsd-31692-[Pu(mP16)]

-6.35253

-6.35872

icsd-653381-[U]

-6.35234

-6.35894

icsd-52916-[La]

-6.34861

-6.34401

icsd-193439-[Graphite(2H)]

-6.34377

-6.34669

icsd-31170-[C(P63mc)]

-6.34375

-6.34669

icsd-56897-[SmNiSb]

-6.33883

-6.34058

icsd-187431-[CaHg2]

-6.33881

-6.34058

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

-6.33876

-6.3434

icsd-653797-[Pu(mS34)]

-6.32985

-6.32928

icsd-642937-[Mn(cP20)]

-6.30612

-6.29516

icsd-189786-[Si(oS16)]

-6.27019

-6.27214

icsd-108682-[Pr(hP6)]

-6.24623

-6.25205

icsd-248500-[O2(mS4)]

-6.24411

-6.24992

icsd-165725-[Co(tP28)]

-6.23798

-6.22777

icsd-236858-[O8]

-6.22139

-6.21734

icsd-15535-[O2(hR2)]

-6.22128

-6.22031

icsd-104296-[Hg(LT)]

-6.22124

-6.22027

icsd-653045-[Se(gamma)]

-6.22122

-6.22026

icsd-609832-[P(black)]

-6.21717

-6.21651

icsd-161381-[K(HP)]

-6.21124

-6.2138

icsd-652876-[hcp-Mg]

-6.20566

-6.20005

icsd-616526-[As]

-6.20087

-6.20056

icsd-52914-[ccp-Cu]

-6.20086

-6.20096

icsd-245956-[Ge]

-6.19326

-6.19955

icsd-182587-[Nickeline-NiAs]

-6.18832

-6.18824

icsd-652633-[Sm]

-6.18136

-6.18209

icsd-43251-[S8(Fddd)]

-6.1558

-6.15656

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

-6.13017

-6.15817

icsd-165132-[B28]

-6.09671

-6.10195

icsd-24892-[N2]

-6.08771

-6.08788

icsd-37090-[S6]

-6.08569

-6.08857

icsd-173517-[Ge(HP)]

-6.0731

-6.08418

icsd-189460-[MnP]

-6.04372

-6.0497

icsd-236662-[Sn]

-6.0248

-6.02153

icsd-56503-[GaSb]

-6.02479

-6.02153

icsd-182732-[BN(P1)]

-6.01904

-6.09727

icsd-26463-[S12]

-6.00285

-6.02069

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

-6.0018

-6.00174

icsd-162242-[Ca(III)]

-6.00177

-6.00193

icsd-43539-[Ga(Cmcm)]

-5.98409

-5.98592

icsd-109018-[Cs(HP)]

-5.96295

-5.96667

icsd-189436-[B(tP50)]

-5.94208

-5.95028

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

-5.93964

-5.93956

icsd-162256-[Ga]

-5.93668

-5.93957

icsd-188336-[(Ca8)xCa2]

-5.834

-5.83398

icsd-181082-[C(P1)]

-5.654

-5.6546

icsd-28540-[H2]

-5.65399

-5.65283

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

-5.65399

-5.6504

icsd-43211-[Po(alpha)]

-5.65398

-5.65456

icsd-109027-[Sr(HP)]

-5.65397

-5.65306

icsd-62747-[B(hR12)]

-5.57736

-5.58107

icsd-167204-[Ge(hP8)]

-5.47003

-5.47147

icsd-88820-[Si(HP)]

-5.16333

-5.16502

icsd-644520-[N2(epsilon)]

-4.9943

-4.99929

icsd-245950-[Ge(cF136)]

-4.82814

-4.82888

icsd-88815-[Graphite(oS16)]

-4.55047

-4.55372

icsd-185973-[C3N2]

-4.23845

-4.22133

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

-4.15521

-4.15376

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

-4.12598

-4.1219

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.4158

2.9782

2.9782

2.9782

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.5731

4.5922

4.5922

2.5879

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.5496

4.3656

4.3656

2.3962

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

122.5258

2.5937

2.5937

21.0302

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

106.8588

2.3374

5.1374

8.8989

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

141.5819

5.212

5.212

5.212

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.2815

2.4262

2.4262

2.4262

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.5904

3.7935

3.7935

3.7935

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.4158

2.9782

2.9782

2.9782

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

52.5987

2.997

3.9715

4.4191

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

211.6

117.9

117.9

0.0

0.0

0.0

117.9

211.6

117.9

0.0

0.0

0.0

117.9

117.9

211.6

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 [Sn]

1

2

3

4

5

6

295.4

93.8

129.4

0.0

0.0

0.0

93.8

295.4

129.4

0.0

0.0

0.0

129.4

129.4

405.4

0.0

0.0

0.0

0.0

0.0

0.0

65.9

0.0

0.0

0.0

0.0

0.0

0.0

65.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

216.1

181.2

155.4

0.0

15.7

0.0

181.2

228.5

128.6

0.0

2.1

0.0

155.4

128.6

262.3

0.0

0.0

0.0

0.0

0.0

0.0

14.6

0.0

0.0

15.7

2.1

0.0

0.0

28.2

0.0

0.0

0.0

0.0

0.0

0.0

67.6
Elastic constants [Sm]

1

2

3

4

5

6

94.5

232.4

125.6

15.4

0.0

0.0

232.4

94.5

125.6

0.0

0.0

0.0

125.6

125.6

241.7

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

15.4

0.0
Elastic constants [La]

1

2

3

4

5

6

273.6

128.6

179.3

0.0

0.0

0.0

128.6

268.9

136.2

0.0

0.0

0.0

179.3

136.2

188.2

0.0

0.0

0.0

0.0

0.0

0.0

44.2

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

23.0
Elastic constants [diamond]

1

2

3

4

5

6

0.0

88.4

88.4

0.0

0.0

0.0

88.4

0.0

88.4

0.0

0.0

0.0

88.4

88.4

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

293.7

58.6

58.6

0.0

0.0

0.0

58.6

293.7

58.6

0.0

0.0

0.0

58.6

58.6

293.7

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 [fcc]

1

2

3

4

5

6

15.7

254.2

254.2

0.0

0.0

0.0

254.2

15.7

254.2

0.0

0.0

0.0

254.2

254.2

15.7

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 [bcc]

1

2

3

4

5

6

211.6

117.9

117.9

0.0

0.0

0.0

117.9

211.6

117.9

0.0

0.0

0.0

117.9

117.9

211.6

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 [hcp]

1

2

3

4

5

6

250.9

127.7

137.8

0.0

0.0

0.0

127.7

251.3

167.3

0.0

0.0

0.0

137.8

167.3

192.9

0.0

0.0

0.0

0.0

0.0

0.0

66.9

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

11.7