polymlp-00192 (Y-2024-07-19)

Energy distribution

../../../../_images/distribution2819.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred644.png

Equation of state

../../../../_images/polymlp_eos644.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep644.png

Phonon density of states

../../../../_images/polymlp_phonon_dos644.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-4.16832

-4.16673

icsd-653381-[U]

-4.1683

-4.16671

icsd-31692-[Pu(mP16)]

-4.16827

-4.16678

icsd-189460-[MnP]

-4.16827

-4.16675

icsd-652633-[Sm]

-4.16205

-4.16399

icsd-161381-[K(HP)]

-4.15927

-4.1591

icsd-52916-[La]

-4.15927

-4.15908

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

-4.15432

-4.15691

icsd-52914-[ccp-Cu]

-4.1408

-4.14158

icsd-182587-[Nickeline-NiAs]

-4.14079

-4.14155

icsd-168172-[I(Immm)]

-4.14079

-4.14149

icsd-104296-[Hg(LT)]

-4.14079

-4.14139

icsd-639810-[In]

-4.14079

-4.14149

icsd-57192-[Cs(tP8)]

-4.14076

-4.14149

icsd-248500-[O2(mS4)]

-4.14073

-4.1414

icsd-108682-[Pr(hP6)]

-4.14062

-4.1439

icsd-193439-[Graphite(2H)]

-4.12632

-4.12486

icsd-31170-[C(P63mc)]

-4.12632

-4.12488

icsd-30606-[Se(beta)]

-4.11182

-4.11378

icsd-157920-[IrV]

-4.10703

-4.10976

icsd-187431-[CaHg2]

-4.10458

-4.10341

icsd-56897-[SmNiSb]

-4.10458

-4.1034

icsd-189786-[Si(oS16)]

-4.09607

-4.0989

icsd-109012-[Li(cI16)]

-4.09502

-4.09745

icsd-245956-[Ge]

-4.08593

-4.08634

icsd-2091-[Se3S5]

-4.07243

-4.07487

icsd-248474-[Pu(oF8)]

-4.05967

-4.05829

icsd-27249-[CO]

-4.05782

-4.05891

icsd-26482-[N2(cP8)]

-4.05781

-4.05894

icsd-43216-[Sn(tI2)]

-4.04952

-4.04794

icsd-648333-[Pa]

-4.0495

-4.04795

icsd-246446-[Bi(III)]

-4.04949

-4.04794

icsd-52412-[Sc]

-4.04949

-4.04763

icsd-162256-[Ga]

-4.04948

-4.04763

icsd-236858-[O8]

-4.04944

-4.04764

icsd-105489-[FeB]

-4.04934

-4.04944

icsd-97742-[Sb2Te3]

-4.04915

-4.04741

icsd-76156-[bcc-W]

-4.04452

-4.0432

icsd-31829-[Graphite(3R)]

-4.04451

-4.04295

icsd-656457-[Po(hR1)]

-4.04451

-4.04306

icsd-194468-[I2]

-4.0445

-4.04305

icsd-644520-[N2(epsilon)]

-4.04448

-4.04299

icsd-15535-[O2(hR2)]

-4.01114

-4.01158

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

-4.00927

-4.00681

icsd-24892-[N2]

-4.00891

-4.00688

icsd-653797-[Pu(mS34)]

-4.00855

-4.01111

icsd-642937-[Mn(cP20)]

-3.98744

-3.99121

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

-3.97919

-3.9788

icsd-165132-[B28]

-3.97807

-3.98787

icsd-173517-[Ge(HP)]

-3.9779

-3.97038

icsd-52501-[Te(mP4)]

-3.96972

-3.96798

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

-3.96784

-3.97184

icsd-609832-[P(black)]

-3.96356

-3.96643

icsd-76041-[U(beta)]

-3.9532

-3.949

icsd-167204-[Ge(hP8)]

-3.94795

-3.9373

icsd-43539-[Ga(Cmcm)]

-3.94662

-3.94724

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

-3.94511

-3.94277

icsd-280872-[Ta(tP30)]

-3.9425

-3.93821

icsd-108326-[Cr3Si]

-3.91247

-3.90832

icsd-26463-[S12]

-3.88597

-3.88523

icsd-37090-[S6]

-3.87713

-3.86761

icsd-165725-[Co(tP28)]

-3.87666

-3.87666

icsd-28540-[H2]

-3.85365

-3.85283

icsd-42679-[Sb(mP4)]

-3.80565

-3.80748

icsd-189436-[B(tP50)]

-3.79419

-3.79379

icsd-109018-[Cs(HP)]

-3.73372

-3.72863

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

-3.71813

-3.71507

icsd-162242-[Ca(III)]

-3.71808

-3.71484

icsd-653719-[Bi]

-3.71739

-3.71452

icsd-236662-[Sn]

-3.71321

-3.71068

icsd-56503-[GaSb]

-3.7132

-3.71073

icsd-62747-[B(hR12)]

-3.61282

-3.61202

icsd-188336-[(Ca8)xCa2]

-3.61279

-3.61414

icsd-616526-[As]

-3.37323

-3.37109

icsd-43211-[Po(alpha)]

-3.37322

-3.37084

icsd-181082-[C(P1)]

-3.37322

-3.37084

icsd-653045-[Se(gamma)]

-3.3732

-3.37108

icsd-109027-[Sr(HP)]

-3.37319

-3.37177

icsd-88815-[Graphite(oS16)]

-3.2823

-3.28568

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

-2.99869

-2.98646

icsd-88820-[Si(HP)]

-2.98183

-2.9732

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

-2.18881

-2.18872

icsd-185973-[C3N2]

-1.98005

-1.9807

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1575

4.1671

4.1671

3.7522

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

130.9551

6.2061

6.2061

3.4001

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1575

4.1671

4.1671

3.7522

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

290.9147

3.6087

3.6087

25.7947

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.774

3.5909

3.5909

11.5316

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

343.3696

7.0025

7.0025

7.0025

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.5295

3.2563

3.2563

3.2563

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.6364

5.048

5.048

5.048

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4711

4.0304

4.0304

4.0304

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.2375

3.6449

3.6449

5.6701

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

20.6

64.5

27.1

0.0

0.0

0.0

64.5

20.6

27.1

0.0

0.0

0.0

27.1

27.1

48.5

0.0

0.0

0.0

0.0

0.0

0.0

19.6

0.0

0.0

0.0

0.0

0.0

0.0

19.6

0.0

0.0

0.0

0.0

0.0

0.0

25.3
Elastic constants [Sn]

1

2

3

4

5

6

85.5

5.0

15.2

0.0

0.0

0.0

5.0

85.5

15.2

0.0

0.0

0.0

15.2

15.2

85.9

0.0

0.0

0.0

0.0

0.0

0.0

2.0

0.0

0.0

0.0

0.0

0.0

0.0

2.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

68.1

17.0

27.1

0.0

0.0

0.0

17.0

68.1

27.1

0.0

0.0

0.0

27.1

27.1

48.5

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

78.2

22.3

20.1

1.3

0.0

0.0

22.3

78.3

20.2

0.0

0.0

0.0

20.1

20.2

79.1

0.0

0.0

0.0

1.3

0.0

0.0

22.9

0.0

0.0

0.0

0.0

0.0

0.0

22.8

1.4

0.0

0.0

0.0

0.0

1.4

27.0
Elastic constants [La]

1

2

3

4

5

6

78.0

24.5

17.2

0.0

0.0

0.0

24.5

78.0

17.2

0.0

0.0

0.0

17.2

17.2

76.5

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

26.6
Elastic constants [diamond]

1

2

3

4

5

6

0.0

31.3

31.3

0.0

0.0

0.0

31.3

0.0

31.3

0.0

0.0

0.0

31.3

31.3

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

36.5

17.6

17.6

0.0

0.0

0.0

17.6

36.5

17.6

0.0

0.0

0.0

17.6

17.6

36.5

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 [fcc]

1

2

3

4

5

6

55.2

31.2

31.2

0.0

0.0

0.0

31.2

55.2

31.2

0.0

0.0

0.0

31.2

31.2

55.2

0.0

0.0

0.0

0.0

0.0

0.0

31.4

0.0

0.0

0.0

0.0

0.0

0.0

31.4

0.0

0.0

0.0

0.0

0.0

0.0

31.4
Elastic constants [bcc]

1

2

3

4

5

6

23.5

42.3

42.3

0.0

0.0

0.0

42.3

23.5

42.3

0.0

0.0

0.0

42.3

42.3

23.5

0.0

0.0

0.0

0.0

0.0

0.0

19.0

0.0

0.0

0.0

0.0

0.0

0.0

19.0

0.0

0.0

0.0

0.0

0.0

0.0

19.0
Elastic constants [hcp]

1

2

3

4

5

6

80.1

24.0

24.0

0.0

0.0

0.0

24.0

80.1

24.0

0.0

0.0

0.0

24.0

24.0

77.2

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

27.8