polymlp-00192-hybrid-0010 (Nb-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2600.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred425.png

Equation of state

../../../../_images/polymlp_eos425.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep425.png

Phonon density of states

../../../../_images/polymlp_phonon_dos425.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.92738

-6.92575

icsd-31829-[Graphite(3R)]

-6.92738

-6.92661

icsd-246446-[Bi(III)]

-6.92737

-6.92576

icsd-648333-[Pa]

-6.92737

-6.92576

icsd-656457-[Po(hR1)]

-6.92737

-6.92619

icsd-97742-[Sb2Te3]

-6.92737

-6.92593

icsd-2091-[Se3S5]

-6.92737

-6.92646

icsd-157920-[IrV]

-6.92737

-6.92648

icsd-161381-[K(HP)]

-6.92737

-6.92632

icsd-52412-[Sc]

-6.92736

-6.92617

icsd-43216-[Sn(tI2)]

-6.92736

-6.92575

icsd-31692-[Pu(mP16)]

-6.92736

-6.92655

icsd-644520-[N2(epsilon)]

-6.92736

-6.92665

icsd-194468-[I2]

-6.92734

-6.92632

icsd-236858-[O8]

-6.92734

-6.92642

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

-6.92732

-6.92643

icsd-109012-[Li(cI16)]

-6.92717

-6.93392

icsd-105489-[FeB]

-6.92712

-6.93372

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

-6.84358

-6.84531

icsd-76041-[U(beta)]

-6.84357

-6.84536

icsd-280872-[Ta(tP30)]

-6.84347

-6.84526

icsd-108326-[Cr3Si]

-6.82352

-6.82297

icsd-30606-[Se(beta)]

-6.81359

-6.81572

icsd-57192-[Cs(tP8)]

-6.81115

-6.81179

icsd-189786-[Si(oS16)]

-6.80087

-6.80082

icsd-52501-[Te(mP4)]

-6.80084

-6.80081

icsd-168172-[I(Immm)]

-6.78553

-6.78491

icsd-639810-[In]

-6.78553

-6.78491

icsd-248500-[O2(mS4)]

-6.78549

-6.78464

icsd-248474-[Pu(oF8)]

-6.78255

-6.78252

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

-6.76177

-6.76221

icsd-653797-[Pu(mS34)]

-6.74453

-6.74448

icsd-52916-[La]

-6.7373

-6.73625

icsd-653381-[U]

-6.7337

-6.73328

icsd-189460-[MnP]

-6.73364

-6.73253

icsd-31170-[C(P63mc)]

-6.72935

-6.73036

icsd-56897-[SmNiSb]

-6.72656

-6.72747

icsd-187431-[CaHg2]

-6.72655

-6.72747

icsd-165725-[Co(tP28)]

-6.72268

-6.72228

icsd-642937-[Mn(cP20)]

-6.71642

-6.7157

icsd-653045-[Se(gamma)]

-6.66267

-6.66126

icsd-616526-[As]

-6.66267

-6.66128

icsd-108682-[Pr(hP6)]

-6.6624

-6.66768

icsd-104296-[Hg(LT)]

-6.66239

-6.6677

icsd-182587-[Nickeline-NiAs]

-6.64427

-6.64561

icsd-652633-[Sm]

-6.63839

-6.63769

icsd-652876-[hcp-Mg]

-6.63208

-6.63255

icsd-26482-[N2(cP8)]

-6.6267

-6.62701

icsd-27249-[CO]

-6.62665

-6.62709

icsd-245956-[Ge]

-6.62447

-6.6244

icsd-52914-[ccp-Cu]

-6.60724

-6.60716

icsd-193439-[Graphite(2H)]

-6.6061

-6.60586

icsd-26463-[S12]

-6.58715

-6.5887

icsd-609832-[P(black)]

-6.58674

-6.58687

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

-6.58671

-6.58691

icsd-24892-[N2]

-6.58671

-6.58691

icsd-188336-[(Ca8)xCa2]

-6.55093

-6.55045

icsd-43539-[Ga(Cmcm)]

-6.53756

-6.53741

icsd-37090-[S6]

-6.52299

-6.52462

icsd-43251-[S8(Fddd)]

-6.50102

-6.50048

icsd-173517-[Ge(HP)]

-6.47403

-6.47601

icsd-189436-[B(tP50)]

-6.44466

-6.4441

icsd-165132-[B28]

-6.44363

-6.44663

icsd-28540-[H2]

-6.3591

-6.3587

icsd-236662-[Sn]

-6.32921

-6.32878

icsd-56503-[GaSb]

-6.32921

-6.32883

icsd-653719-[Bi]

-6.32909

-6.3288

icsd-162242-[Ca(III)]

-6.31305

-6.31791

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

-6.31305

-6.31696

icsd-109018-[Cs(HP)]

-6.28693

-6.29378

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

-6.28273

-6.28168

icsd-162256-[Ga]

-6.24481

-6.24588

icsd-43211-[Po(alpha)]

-5.94655

-5.9507

icsd-88815-[Graphite(oS16)]

-5.94655

-5.94859

icsd-109027-[Sr(HP)]

-5.94655

-5.95069

icsd-181082-[C(P1)]

-5.94655

-5.9507

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

-5.94654

-5.9507

icsd-182732-[BN(P1)]

-5.94654

-5.9507

icsd-62747-[B(hR12)]

-5.93777

-5.93846

icsd-245950-[Ge(cF136)]

-5.67538

-5.67508

icsd-185973-[C3N2]

-5.56412

-5.56378

icsd-167204-[Ge(hP8)]

-4.39063

-4.39063

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

-4.38918

-4.38998

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5053

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

77.464

5.2123

5.2123

2.8513

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5053

3.3173

3.3173

3.3173

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

168.9852

2.8747

2.8747

23.6127

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.4324

2.7313

5.5637

9.8334

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

210.8227

5.9517

5.9517

5.9517

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3027

2.728

2.728

2.728

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.5259

4.227

4.227

4.227

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5053

3.3173

3.3173

3.3173

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5053

3.3173

3.3173

3.3173

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

257.4

147.7

147.7

0.0

0.0

0.0

147.7

257.4

147.7

0.0

0.0

0.0

147.7

147.7

257.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4
Elastic constants [Sn]

1

2

3

4

5

6

280.9

83.8

132.2

0.0

0.0

0.0

83.8

280.9

132.2

0.0

0.0

0.0

132.2

132.2

255.2

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

210.8

194.3

147.7

0.0

0.0

0.0

194.3

210.8

147.7

0.0

0.0

0.0

147.7

147.7

257.4

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

55.9
Elastic constants [Sm]

1

2

3

4

5

6

163.0

271.0

99.1

6.1

0.0

0.0

271.0

164.2

99.1

0.0

0.0

0.0

99.1

99.1

260.2

0.1

0.0

0.0

6.1

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

6.2

0.0
Elastic constants [La]

1

2

3

4

5

6

278.9

117.6

122.3

0.0

0.0

0.0

117.6

240.8

155.4

0.0

0.0

0.0

122.3

155.4

209.1

0.0

0.0

0.0

0.0

0.0

0.0

35.1

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
Elastic constants [diamond]

1

2

3

4

5

6

5.5

104.1

104.1

0.0

0.0

0.0

104.1

5.5

104.1

0.0

0.0

0.0

104.1

104.1

5.5

0.0

0.0

0.0

0.0

0.0

0.0

21.9

0.0

0.0

0.0

0.0

0.0

0.0

21.9

0.0

0.0

0.0

0.0

0.0

0.0

21.9
Elastic constants [sc]

1

2

3

4

5

6

314.2

64.6

64.6

0.0

0.0

0.0

64.6

314.2

64.6

0.0

0.0

0.0

64.6

64.6

314.2

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

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

13.2

254.1

254.1

0.0

0.0

0.0

254.1

13.2

254.1

0.0

0.0

0.0

254.1

254.1

13.2

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

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

257.4

147.7

147.7

0.0

0.0

0.0

147.7

257.4

147.7

0.0

0.0

0.0

147.7

147.7

257.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4
Elastic constants [hcp]

1

2

3

4

5

6

257.4

147.7

147.7

0.0

0.0

0.0

147.7

210.8

194.3

0.0

0.0

0.0

147.7

194.3

210.8

0.0

0.0

0.0

0.0

0.0

0.0

55.9

0.0

0.0

0.0

0.0

0.0

0.0

6.8

0.0

0.0

0.0

0.0

0.0

0.0

6.9