polymlp-00065 (V-2024-07-19)

Energy distribution

../../../../_images/distribution2801.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred626.png

Equation of state

../../../../_images/polymlp_eos626.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep626.png

Phonon density of states

../../../../_images/polymlp_phonon_dos626.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-2091-[Se3S5]

-6.45927

-6.46227

icsd-653719-[Bi]

-6.45916

-6.46248

icsd-105489-[FeB]

-6.4586

-6.45738

icsd-97742-[Sb2Te3]

-6.45854

-6.45811

icsd-656457-[Po(hR1)]

-6.45853

-6.45828

icsd-31829-[Graphite(3R)]

-6.45848

-6.45838

icsd-76156-[bcc-W]

-6.45847

-6.45811

icsd-43216-[Sn(tI2)]

-6.45847

-6.45811

icsd-52412-[Sc]

-6.45847

-6.45811

icsd-246446-[Bi(III)]

-6.45847

-6.45811

icsd-157920-[IrV]

-6.45846

-6.4581

icsd-648333-[Pa]

-6.45846

-6.4581

icsd-42679-[Sb(mP4)]

-6.45846

-6.4581

icsd-109012-[Li(cI16)]

-6.45845

-6.45755

icsd-30606-[Se(beta)]

-6.45844

-6.45808

icsd-194468-[I2]

-6.45843

-6.45805

icsd-108326-[Cr3Si]

-6.4087

-6.4071

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

-6.40276

-6.41524

icsd-76041-[U(beta)]

-6.40275

-6.41525

icsd-280872-[Ta(tP30)]

-6.40249

-6.4153

icsd-57192-[Cs(tP8)]

-6.38082

-6.38449

icsd-52501-[Te(mP4)]

-6.38048

-6.38617

icsd-639810-[In]

-6.37265

-6.37726

icsd-168172-[I(Immm)]

-6.37264

-6.37719

icsd-248474-[Pu(oF8)]

-6.36331

-6.3613

icsd-31692-[Pu(mP16)]

-6.35435

-6.35872

icsd-653381-[U]

-6.35416

-6.35894

icsd-52916-[La]

-6.35149

-6.34401

icsd-193439-[Graphite(2H)]

-6.34055

-6.34669

icsd-31170-[C(P63mc)]

-6.34049

-6.34669

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

-6.33761

-6.3434

icsd-56897-[SmNiSb]

-6.33694

-6.34058

icsd-187431-[CaHg2]

-6.33692

-6.34058

icsd-653797-[Pu(mS34)]

-6.32114

-6.32928

icsd-642937-[Mn(cP20)]

-6.31165

-6.29516

icsd-189786-[Si(oS16)]

-6.26302

-6.27214

icsd-165725-[Co(tP28)]

-6.24634

-6.22777

icsd-248500-[O2(mS4)]

-6.24459

-6.24992

icsd-108682-[Pr(hP6)]

-6.23803

-6.25205

icsd-653045-[Se(gamma)]

-6.2201

-6.22026

icsd-104296-[Hg(LT)]

-6.22008

-6.22027

icsd-15535-[O2(hR2)]

-6.22008

-6.22031

icsd-236858-[O8]

-6.21922

-6.21734

icsd-161381-[K(HP)]

-6.21655

-6.2138

icsd-609832-[P(black)]

-6.2128

-6.21651

icsd-652876-[hcp-Mg]

-6.21082

-6.20005

icsd-52914-[ccp-Cu]

-6.20053

-6.20096

icsd-616526-[As]

-6.20053

-6.20056

icsd-245956-[Ge]

-6.19552

-6.19955

icsd-182587-[Nickeline-NiAs]

-6.18751

-6.18824

icsd-652633-[Sm]

-6.17908

-6.18209

icsd-43251-[S8(Fddd)]

-6.15514

-6.15656

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

-6.11414

-6.15817

icsd-165132-[B28]

-6.09468

-6.10195

icsd-24892-[N2]

-6.08793

-6.08788

icsd-37090-[S6]

-6.08627

-6.08857

icsd-173517-[Ge(HP)]

-6.05156

-6.08418

icsd-189460-[MnP]

-6.03969

-6.0497

icsd-236662-[Sn]

-6.01847

-6.02153

icsd-56503-[GaSb]

-6.01846

-6.02153

icsd-182732-[BN(P1)]

-6.01755

-6.09727

icsd-26463-[S12]

-6.01097

-6.02069

icsd-162242-[Ca(III)]

-5.99985

-6.00193

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

-5.99984

-6.00174

icsd-43539-[Ga(Cmcm)]

-5.98186

-5.98592

icsd-109018-[Cs(HP)]

-5.96196

-5.96667

icsd-189436-[B(tP50)]

-5.941

-5.95028

icsd-162256-[Ga]

-5.94045

-5.93957

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

-5.93954

-5.93956

icsd-188336-[(Ca8)xCa2]

-5.83244

-5.83398

icsd-43211-[Po(alpha)]

-5.65211

-5.65456

icsd-181082-[C(P1)]

-5.6521

-5.6546

icsd-28540-[H2]

-5.6521

-5.65283

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

-5.65209

-5.6504

icsd-109027-[Sr(HP)]

-5.65208

-5.65306

icsd-62747-[B(hR12)]

-5.5721

-5.58107

icsd-167204-[Ge(hP8)]

-5.46981

-5.47147

icsd-88820-[Si(HP)]

-5.16286

-5.16502

icsd-644520-[N2(epsilon)]

-4.99293

-4.99929

icsd-245950-[Ge(cF136)]

-4.82811

-4.82888

icsd-88815-[Graphite(oS16)]

-4.54719

-4.55372

icsd-185973-[C3N2]

-4.24215

-4.22133

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

-4.15567

-4.15376

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

-4.13112

-4.1219

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.4111

2.978

2.978

2.978

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.7323

4.6021

4.6021

2.5843

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.5764

4.3423

4.3423

2.4237

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

122.8038

2.6066

2.6066

20.8705

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

106.839

2.2913

5.1233

9.1011

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

141.1663

5.2069

5.2069

5.2069

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.2677

2.4254

2.4254

2.4254

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.461

3.7905

3.7905

3.7905

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.411

2.978

2.978

2.978

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

52.7665

2.9883

4.0499

4.36

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

243.5

118.7

118.7

0.0

0.0

0.0

118.7

243.5

118.7

0.0

0.0

0.0

118.7

118.7

243.5

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
Elastic constants [Sn]

1

2

3

4

5

6

246.4

91.7

113.6

0.0

0.0

0.0

91.7

246.4

113.6

0.0

0.0

0.0

113.6

113.6

427.5

0.0

0.0

0.0

0.0

0.0

0.0

60.9

0.0

0.0

0.0

0.0

0.0

0.0

60.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

209.9

180.0

151.9

0.0

8.4

0.0

180.0

225.8

129.6

0.0

5.5

0.0

151.9

129.6

255.8

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

8.4

5.5

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

68.2
Elastic constants [Sm]

1

2

3

4

5

6

150.3

250.8

170.4

16.4

0.0

0.0

250.8

150.3

170.4

0.0

0.0

0.0

170.4

170.4

259.8

0.0

0.0

0.0

16.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

16.3

0.0

0.0

0.0

0.0

16.3

0.0
Elastic constants [La]

1

2

3

4

5

6

312.5

139.0

181.4

0.0

0.0

0.0

139.0

223.3

140.3

0.0

0.0

0.0

181.4

140.3

200.2

0.0

0.0

0.0

0.0

0.0

0.0

45.4

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

21.2
Elastic constants [diamond]

1

2

3

4

5

6

0.0

89.6

89.6

0.0

0.0

0.0

89.6

0.0

89.6

0.0

0.0

0.0

89.6

89.6

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

119.9

60.9

60.9

0.0

0.0

0.0

60.9

119.9

60.9

0.0

0.0

0.0

60.9

60.9

119.9

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

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

39.1

288.0

288.0

0.0

0.0

0.0

288.0

39.1

288.0

0.0

0.0

0.0

288.0

288.0

39.1

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 [bcc]

1

2

3

4

5

6

243.5

118.7

118.7

0.0

0.0

0.0

118.7

243.5

118.7

0.0

0.0

0.0

118.7

118.7

243.5

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
Elastic constants [hcp]

1

2

3

4

5

6

244.3

115.8

134.1

0.0

0.0

0.0

115.8

238.6

175.7

0.0

0.0

0.0

134.1

175.7

203.0

0.0

0.0

0.0

0.0

0.0

0.0

69.5

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