polymlp-00098 (Nb-2024-06-05)

Energy distribution

../../../../_images/distribution2587.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred412.png

Equation of state

../../../../_images/polymlp_eos412.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep412.png

Phonon density of states

../../../../_images/polymlp_phonon_dos412.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-6.92744

-6.92643

icsd-97742-[Sb2Te3]

-6.92741

-6.92593

icsd-656457-[Po(hR1)]

-6.92741

-6.92619

icsd-31829-[Graphite(3R)]

-6.92741

-6.92661

icsd-76156-[bcc-W]

-6.92741

-6.92575

icsd-246446-[Bi(III)]

-6.92741

-6.92576

icsd-648333-[Pa]

-6.92741

-6.92576

icsd-31692-[Pu(mP16)]

-6.92741

-6.92655

icsd-161381-[K(HP)]

-6.92741

-6.92632

icsd-236858-[O8]

-6.9274

-6.92642

icsd-157920-[IrV]

-6.9274

-6.92648

icsd-2091-[Se3S5]

-6.9274

-6.92646

icsd-52412-[Sc]

-6.9274

-6.92617

icsd-43216-[Sn(tI2)]

-6.9274

-6.92575

icsd-644520-[N2(epsilon)]

-6.9274

-6.92665

icsd-194468-[I2]

-6.92738

-6.92632

icsd-109012-[Li(cI16)]

-6.92722

-6.93392

icsd-105489-[FeB]

-6.9272

-6.93372

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

-6.84005

-6.84531

icsd-76041-[U(beta)]

-6.84

-6.84536

icsd-280872-[Ta(tP30)]

-6.83989

-6.84526

icsd-108326-[Cr3Si]

-6.82694

-6.82297

icsd-30606-[Se(beta)]

-6.80908

-6.81572

icsd-57192-[Cs(tP8)]

-6.80721

-6.81179

icsd-52501-[Te(mP4)]

-6.79849

-6.80081

icsd-189786-[Si(oS16)]

-6.79845

-6.80082

icsd-639810-[In]

-6.78423

-6.78491

icsd-168172-[I(Immm)]

-6.78422

-6.78491

icsd-248500-[O2(mS4)]

-6.7842

-6.78464

icsd-248474-[Pu(oF8)]

-6.78319

-6.78252

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

-6.76135

-6.76221

icsd-653797-[Pu(mS34)]

-6.74239

-6.74448

icsd-52916-[La]

-6.74216

-6.73625

icsd-189460-[MnP]

-6.7305

-6.73253

icsd-653381-[U]

-6.73049

-6.73328

icsd-31170-[C(P63mc)]

-6.72874

-6.73036

icsd-187431-[CaHg2]

-6.72705

-6.72747

icsd-56897-[SmNiSb]

-6.72705

-6.72747

icsd-165725-[Co(tP28)]

-6.71886

-6.72228

icsd-642937-[Mn(cP20)]

-6.71852

-6.7157

icsd-653045-[Se(gamma)]

-6.66393

-6.66126

icsd-616526-[As]

-6.66393

-6.66128

icsd-104296-[Hg(LT)]

-6.66363

-6.6677

icsd-108682-[Pr(hP6)]

-6.66363

-6.66768

icsd-182587-[Nickeline-NiAs]

-6.65842

-6.64561

icsd-652633-[Sm]

-6.63852

-6.63769

icsd-652876-[hcp-Mg]

-6.63789

-6.63255

icsd-26482-[N2(cP8)]

-6.62723

-6.62701

icsd-27249-[CO]

-6.62709

-6.62709

icsd-245956-[Ge]

-6.61769

-6.6244

icsd-52914-[ccp-Cu]

-6.60807

-6.60716

icsd-193439-[Graphite(2H)]

-6.60386

-6.60586

icsd-609832-[P(black)]

-6.58712

-6.58687

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

-6.58709

-6.58691

icsd-24892-[N2]

-6.58705

-6.58691

icsd-26463-[S12]

-6.58054

-6.5887

icsd-188336-[(Ca8)xCa2]

-6.54835

-6.55045

icsd-43539-[Ga(Cmcm)]

-6.53813

-6.53741

icsd-37090-[S6]

-6.51796

-6.52462

icsd-43251-[S8(Fddd)]

-6.5004

-6.50048

icsd-173517-[Ge(HP)]

-6.47457

-6.47601

icsd-189436-[B(tP50)]

-6.44457

-6.4441

icsd-165132-[B28]

-6.43748

-6.44663

icsd-28540-[H2]

-6.35937

-6.3587

icsd-236662-[Sn]

-6.33142

-6.32878

icsd-56503-[GaSb]

-6.33141

-6.32883

icsd-653719-[Bi]

-6.33131

-6.3288

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

-6.31421

-6.31696

icsd-162242-[Ca(III)]

-6.31421

-6.31791

icsd-109018-[Cs(HP)]

-6.28439

-6.29378

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

-6.28355

-6.28168

icsd-162256-[Ga]

-6.24243

-6.24588

icsd-88815-[Graphite(oS16)]

-5.94648

-5.94859

icsd-43211-[Po(alpha)]

-5.94648

-5.9507

icsd-109027-[Sr(HP)]

-5.94648

-5.95069

icsd-181082-[C(P1)]

-5.94648

-5.9507

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

-5.94647

-5.9507

icsd-182732-[BN(P1)]

-5.94647

-5.9507

icsd-62747-[B(hR12)]

-5.93785

-5.93846

icsd-245950-[Ge(cF136)]

-5.67538

-5.67508

icsd-185973-[C3N2]

-5.56522

-5.56378

icsd-167204-[Ge(hP8)]

-4.39228

-4.39063

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

-4.3884

-4.38998

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5066

3.3173

3.3173

3.3173

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4724

5.2195

5.2195

2.8437

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4724

5.2195

5.2195

2.8437

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

169.095

2.8757

2.8757

23.6113

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.5011

2.7064

5.614

9.8397

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

210.7545

5.951

5.951

5.951

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.309

2.7283

2.7283

2.7283

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.5067

4.2266

4.2266

4.2266

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5066

3.3173

3.3173

3.3173

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

236.5

143.2

143.2

0.0

0.0

0.0

143.2

236.5

143.2

0.0

0.0

0.0

143.2

143.2

236.5

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

263.3

74.9

115.4

0.0

0.0

0.0

74.9

263.3

115.4

0.0

0.0

0.0

115.4

115.4

320.0

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

246.0

84.2

145.8

0.0

7.0

0.0

84.2

263.3

106.1

0.0

0.0

0.0

145.8

106.1

276.6

0.0

0.0

0.0

0.0

0.0

0.0

18.3

0.0

0.0

7.0

0.0

0.0

0.0

74.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

129.1

233.0

108.7

8.3

0.0

0.0

233.0

129.1

108.7

0.0

0.0

0.0

108.7

108.7

247.3

0.0

0.0

0.0

8.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

8.3

0.0

0.0

0.0

0.0

8.3

0.0
Elastic constants [La]

1

2

3

4

5

6

304.1

104.3

132.0

0.0

0.0

0.0

104.3

241.2

165.5

0.0

0.0

0.0

132.0

165.5

221.9

0.0

0.0

0.0

0.0

0.0

0.0

45.6

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

2.1
Elastic constants [diamond]

1

2

3

4

5

6

5.5

97.9

97.9

0.0

0.0

0.0

97.9

5.5

97.9

0.0

0.0

0.0

97.9

97.9

5.5

0.0

0.0

0.0

0.0

0.0

0.0

9.0

0.0

0.0

0.0

0.0

0.0

0.0

9.0

0.0

0.0

0.0

0.0

0.0

0.0

9.0
Elastic constants [sc]

1

2

3

4

5

6

323.7

58.0

58.0

0.0

0.0

0.0

58.0

323.7

58.0

0.0

0.0

0.0

58.0

58.0

323.7

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

9.7

226.2

226.2

0.0

0.0

0.0

226.2

9.7

226.2

0.0

0.0

0.0

226.2

226.2

9.7

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

236.5

143.2

143.2

0.0

0.0

0.0

143.2

236.5

143.2

0.0

0.0

0.0

143.2

143.2

236.5

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