polymlp-00283 (Re-2024-06-05)

Energy distribution

../../../../_images/distribution2679.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred504.png

Equation of state

../../../../_images/polymlp_eos504.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep504.png

Phonon density of states

../../../../_images/polymlp_phonon_dos504.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31692-[Pu(mP16)]

-7.79882

-7.79846

icsd-652876-[hcp-Mg]

-7.79882

-7.79825

icsd-653381-[U]

-7.79882

-7.79826

icsd-189460-[MnP]

-7.79882

-7.79825

icsd-236858-[O8]

-7.79881

-7.79825

icsd-52916-[La]

-7.79785

-7.79878

icsd-161381-[K(HP)]

-7.79785

-7.79879

icsd-652633-[Sm]

-7.79283

-7.78647

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

-7.77054

-7.77341

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

-7.75146

-7.75082

icsd-52914-[ccp-Cu]

-7.73617

-7.73488

icsd-194468-[I2]

-7.73617

-7.73501

icsd-168172-[I(Immm)]

-7.73617

-7.7342

icsd-639810-[In]

-7.73616

-7.73419

icsd-616526-[As]

-7.73616

-7.73564

icsd-52501-[Te(mP4)]

-7.73616

-7.73419

icsd-189786-[Si(oS16)]

-7.73616

-7.73437

icsd-42679-[Sb(mP4)]

-7.73616

-7.73488

icsd-15535-[O2(hR2)]

-7.73616

-7.73567

icsd-157920-[IrV]

-7.73615

-7.73431

icsd-248500-[O2(mS4)]

-7.73615

-7.73498

icsd-57192-[Cs(tP8)]

-7.73614

-7.73416

icsd-104296-[Hg(LT)]

-7.73568

-7.75303

icsd-108682-[Pr(hP6)]

-7.73565

-7.75302

icsd-642937-[Mn(cP20)]

-7.73176

-7.73243

icsd-280872-[Ta(tP30)]

-7.70691

-7.70596

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

-7.70689

-7.70602

icsd-76041-[U(beta)]

-7.70685

-7.70596

icsd-30606-[Se(beta)]

-7.67107

-7.67817

icsd-165725-[Co(tP28)]

-7.64718

-7.6511

icsd-187431-[CaHg2]

-7.63306

-7.63278

icsd-56897-[SmNiSb]

-7.63306

-7.63277

icsd-108326-[Cr3Si]

-7.63129

-7.63053

icsd-653797-[Pu(mS34)]

-7.62117

-7.62618

icsd-245956-[Ge]

-7.60517

-7.60092

icsd-109012-[Li(cI16)]

-7.59603

-7.61157

icsd-26482-[N2(cP8)]

-7.55903

-7.55982

icsd-27249-[CO]

-7.55903

-7.55981

icsd-248474-[Pu(oF8)]

-7.50626

-7.50463

icsd-2091-[Se3S5]

-7.49664

-7.50335

icsd-31170-[C(P63mc)]

-7.49309

-7.49259

icsd-52412-[Sc]

-7.48942

-7.48884

icsd-105489-[FeB]

-7.48884

-7.50219

icsd-43216-[Sn(tI2)]

-7.48841

-7.48903

icsd-246446-[Bi(III)]

-7.4884

-7.48905

icsd-648333-[Pa]

-7.48837

-7.48902

icsd-653719-[Bi]

-7.48718

-7.48638

icsd-97742-[Sb2Te3]

-7.48716

-7.48543

icsd-656457-[Po(hR1)]

-7.48636

-7.48551

icsd-76156-[bcc-W]

-7.48636

-7.48661

icsd-165132-[B28]

-7.45827

-7.4585

icsd-43251-[S8(Fddd)]

-7.36129

-7.36167

icsd-37090-[S6]

-7.34102

-7.3328

icsd-43539-[Ga(Cmcm)]

-7.31931

-7.32075

icsd-26463-[S12]

-7.29087

-7.29966

icsd-31829-[Graphite(3R)]

-7.21228

-7.21187

icsd-24892-[N2]

-7.18622

-7.18923

icsd-62747-[B(hR12)]

-7.17131

-7.17298

icsd-189436-[B(tP50)]

-7.15208

-7.15337

icsd-188336-[(Ca8)xCa2]

-7.14956

-7.15055

icsd-609832-[P(black)]

-7.10835

-7.11

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

-7.0933

-7.09357

icsd-182732-[BN(P1)]

-6.97931

-6.97961

icsd-28540-[H2]

-6.97931

-6.9796

icsd-173517-[Ge(HP)]

-6.97414

-6.97945

icsd-182587-[Nickeline-NiAs]

-6.89734

-6.89676

icsd-56503-[GaSb]

-6.80739

-6.80852

icsd-236662-[Sn]

-6.80738

-6.80851

icsd-109018-[Cs(HP)]

-6.79041

-6.80075

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

-6.77687

-6.78006

icsd-162242-[Ca(III)]

-6.77686

-6.78112

icsd-162256-[Ga]

-6.74303

-6.74431

icsd-88815-[Graphite(oS16)]

-6.6945

-6.69568

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

-6.5532

-6.55574

icsd-644520-[N2(epsilon)]

-6.50032

-6.50114

icsd-88820-[Si(HP)]

-6.48609

-6.48633

icsd-109027-[Sr(HP)]

-6.44526

-6.43415

icsd-43211-[Po(alpha)]

-6.44526

-6.43415

icsd-181082-[C(P1)]

-6.44526

-6.43415

icsd-193439-[Graphite(2H)]

-6.42141

-6.42289

icsd-653045-[Se(gamma)]

-6.33665

-6.33269

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

-6.25889

-6.25877

icsd-167204-[Ge(hP8)]

-6.25289

-6.25272

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

-6.25216

-6.25331

icsd-245950-[Ge(cF136)]

-6.18971

-6.18924

icsd-185973-[C3N2]

-6.17635

-6.17769

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.0236

3.1946

3.1946

2.942

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.5453

5.0248

5.0248

2.5959

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.606

3.9063

3.9063

3.9063

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

133.6658

2.7701

2.7701

20.1136

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.3396

2.7713

2.7713

8.922

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.1012

5.6263

5.6263

5.6263

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.0107

2.5718

2.5718

2.5718

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.606

3.9063

3.9063

3.9063

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.9952

3.1071

3.1071

3.1071

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.7074

2.7695

2.7695

4.4722

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

315.5

410.1

358.3

0.0

0.0

0.0

410.1

315.5

358.3

0.0

0.0

0.0

358.3

358.3

409.2

0.0

0.0

0.0

0.0

0.0

0.0

226.3

0.0

0.0

0.0

0.0

0.0

0.0

226.3

0.0

0.0

0.0

0.0

0.0

0.0

222.8
Elastic constants [Sn]

1

2

3

4

5

6

434.0

190.3

209.6

0.0

0.0

0.0

190.3

434.0

209.6

0.0

0.0

0.0

209.6

209.6

453.2

0.0

0.0

0.0

0.0

0.0

0.0

35.4

0.0

0.0

0.0

0.0

0.0

0.0

35.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

594.8

285.4

285.4

0.0

0.0

0.0

285.4

594.8

285.4

0.0

0.0

0.0

285.4

285.4

594.8

0.0

0.0

0.0

0.0

0.0

0.0

233.0

0.0

0.0

0.0

0.0

0.0

0.0

233.0

0.0

0.0

0.0

0.0

0.0

0.0

233.0
Elastic constants [Sm]

1

2

3

4

5

6

652.3

263.3

232.4

12.7

0.0

0.0

263.3

652.3

232.4

0.0

0.0

0.0

232.4

232.4

744.6

0.2

0.0

0.0

12.7

0.0

0.2

162.1

0.0

0.0

0.0

0.0

0.0

0.0

161.9

12.3

0.0

0.0

0.0

0.0

12.3

197.0
Elastic constants [La]

1

2

3

4

5

6

679.3

275.1

243.3

0.0

0.0

0.0

275.1

679.3

243.3

0.0

0.0

0.0

243.3

243.3

748.2

0.0

0.0

0.0

0.0

0.0

0.0

171.3

0.0

0.0

0.0

0.0

0.0

0.0

171.0

0.0

0.0

0.0

0.0

0.0

0.0

204.4
Elastic constants [diamond]

1

2

3

4

5

6

261.6

208.9

208.9

0.0

0.0

0.0

208.9

261.6

208.9

0.0

0.0

0.0

208.9

208.9

261.6

0.0

0.0

0.0

0.0

0.0

0.0

23.6

0.0

0.0

0.0

0.0

0.0

0.0

23.6

0.0

0.0

0.0

0.0

0.0

0.0

23.6
Elastic constants [sc]

1

2

3

4

5

6

310.3

316.7

316.7

0.0

0.0

0.0

316.7

310.3

316.7

0.0

0.0

0.0

316.7

316.7

310.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

594.8

285.4

285.4

0.0

0.0

0.0

285.4

594.8

285.4

0.0

0.0

0.0

285.4

285.4

594.8

0.0

0.0

0.0

0.0

0.0

0.0

233.0

0.0

0.0

0.0

0.0

0.0

0.0

233.0

0.0

0.0

0.0

0.0

0.0

0.0

233.0
Elastic constants [bcc]

1

2

3

4

5

6

332.7

364.3

364.3

0.0

0.0

0.0

364.3

332.7

364.3

0.0

0.0

0.0

364.3

364.3

332.7

0.0

0.0

0.0

0.0

0.0

0.0

218.7

0.0

0.0

0.0

0.0

0.0

0.0

218.7

0.0

0.0

0.0

0.0

0.0

0.0

218.7
Elastic constants [hcp]

1

2

3

4

5

6

644.9

266.9

243.7

0.0

0.0

0.0

266.9

644.9

243.7

0.0

0.0

0.0

243.7

243.7

776.9

0.0

0.0

0.0

0.0

0.0

0.0

160.5

0.0

0.0

0.0

0.0

0.0

0.0

160.5

0.0

0.0

0.0

0.0

0.0

0.0

192.2